# 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 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


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 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8494.3364   -8494.3364   -8580.4194   -8580.4194       333.15       333.15    23483.233    23483.233    3915.4338    3915.4338 
    1000   -8403.4984   -8403.4984   -8486.2159   -8486.2159    320.12518    320.12518    23777.383    23777.383   -749.85518   -749.85518 
Loop time of 119.897 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.721 ns/day, 33.305 hours/ns, 8.341 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.7      | 119.7      | 119.7      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056913   | 0.056913   | 0.056913   |   0.0 |  0.05
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.12538    | 0.12538    | 0.12538    |   0.0 |  0.10
Other   |            | 0.01145    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8403.4984   -8403.4984   -8486.2159   -8486.2159    320.12518    320.12518    23777.383    23777.383   -749.85518   -749.85518 
    2000   -8404.4487   -8404.4487   -8490.2147   -8490.2147    331.92321    331.92321    23790.525    23790.525   -2120.9369   -2120.9369 
Loop time of 116.638 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.741 ns/day, 32.399 hours/ns, 8.574 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.48     | 116.48     | 116.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025779   | 0.025779   | 0.025779   |   0.0 |  0.02
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.12547    | 0.12547    | 0.12547    |   0.0 |  0.11
Other   |            | 0.01133    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224454.0 ave      224454 max      224454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224454
Ave neighs/atom = 112.22700
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.4487   -8404.4487   -8490.2147   -8490.2147    331.92321    331.92321    23790.525    23790.525   -2120.9369   -2120.9369 
    3000   -8405.3518   -8405.3518   -8485.8041   -8485.8041    311.35867    311.35867    23736.038    23736.038    2212.4344    2212.4344 
Loop time of 106.192 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.814 ns/day, 29.498 hours/ns, 9.417 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.07     | 106.07     | 106.07     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025824   | 0.025824   | 0.025824   |   0.0 |  0.02
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.083523   | 0.083523   | 0.083523   |   0.0 |  0.08
Other   |            | 0.01127    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224314.0 ave      224314 max      224314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224314
Ave neighs/atom = 112.15700
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8405.3518   -8405.3518   -8485.8041   -8485.8041    311.35867    311.35867    23736.038    23736.038    2212.4344    2212.4344 
    4000   -8403.5435   -8403.5435   -8490.1228   -8490.1228    335.07069    335.07069     23736.47     23736.47    1629.6526    1629.6526 
Loop time of 104.899 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.824 ns/day, 29.139 hours/ns, 9.533 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.7      | 104.7      | 104.7      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047189   | 0.047189   | 0.047189   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.13799    | 0.13799    | 0.13799    |   0.0 |  0.13
Other   |            | 0.01124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224498.0 ave      224498 max      224498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224498
Ave neighs/atom = 112.24900
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8403.5435   -8403.5435   -8490.1228   -8490.1228    335.07069    335.07069     23736.47     23736.47    1629.6526    1629.6526 
    5000   -8405.4635   -8405.4635   -8492.4819   -8492.4819    336.77035    336.77035    23778.041    23778.041    -1464.348    -1464.348 
Loop time of 101.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.850 ns/day, 28.230 hours/ns, 9.840 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.49     | 101.49     | 101.49     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02594    | 0.02594    | 0.02594    |   0.0 |  0.03
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.1038     | 0.1038     | 0.1038     |   0.0 |  0.10
Other   |            | 0.01104    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224424.0 ave      224424 max      224424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224424
Ave neighs/atom = 112.21200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.212712516614, Press = -193.202614427134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8405.4635   -8405.4635   -8492.4819   -8492.4819    336.77035    336.77035    23778.041    23778.041    -1464.348    -1464.348 
    6000   -8402.8836   -8402.8836   -8493.2524   -8493.2524    349.73656    349.73656    23769.355    23769.355   -911.59349   -911.59349 
Loop time of 101.234 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.853 ns/day, 28.120 hours/ns, 9.878 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.05     | 101.05     | 101.05     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065651   | 0.065651   | 0.065651   |   0.0 |  0.06
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.10743    | 0.10743    | 0.10743    |   0.0 |  0.11
Other   |            | 0.0111     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224258.0 ave      224258 max      224258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224258
Ave neighs/atom = 112.12900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.881458734684, Press = 15.2535920738723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8402.8836   -8402.8836   -8493.2524   -8493.2524    349.73656    349.73656    23769.355    23769.355   -911.59349   -911.59349 
    7000    -8407.156    -8407.156   -8492.2959   -8492.2959    329.50001    329.50001    23749.572    23749.572    466.84432    466.84432 
Loop time of 102.437 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.843 ns/day, 28.455 hours/ns, 9.762 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.21     | 102.21     | 102.21     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046297   | 0.046297   | 0.046297   |   0.0 |  0.05
Output  | 2.24e-05   | 2.24e-05   | 2.24e-05   |   0.0 |  0.00
Modify  | 0.16911    | 0.16911    | 0.16911    |   0.0 |  0.17
Other   |            | 0.01173    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224284.0 ave      224284 max      224284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224284
Ave neighs/atom = 112.14200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.545866193971, Press = 20.9379750747912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8407.156    -8407.156   -8492.2959   -8492.2959    329.50001    329.50001    23749.572    23749.572    466.84432    466.84432 
    8000   -8402.9807   -8402.9807   -8490.2896   -8490.2896    337.89441    337.89441     23724.84     23724.84    2617.0634    2617.0634 
Loop time of 97.9661 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.213 hours/ns, 10.208 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.841     | 97.841     | 97.841     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025873   | 0.025873   | 0.025873   |   0.0 |  0.03
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.087635   | 0.087635   | 0.087635   |   0.0 |  0.09
Other   |            | 0.01107    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224364.0 ave      224364 max      224364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224364
Ave neighs/atom = 112.18200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.521783978464, Press = -17.0805103319226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8402.9807   -8402.9807   -8490.2896   -8490.2896    337.89441    337.89441     23724.84     23724.84    2617.0634    2617.0634 
    9000    -8405.773    -8405.773   -8489.7825   -8489.7825    325.12563    325.12563    23787.175    23787.175   -1841.1783   -1841.1783 
Loop time of 98.4151 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.338 hours/ns, 10.161 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.186     | 98.186     | 98.186     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043215   | 0.043215   | 0.043215   |   0.0 |  0.04
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.16
Other   |            | 0.03117    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224392.0 ave      224392 max      224392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224392
Ave neighs/atom = 112.19600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.930139447499, Press = -17.209494830305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8405.773    -8405.773   -8489.7825   -8489.7825    325.12563    325.12563    23787.175    23787.175   -1841.1783   -1841.1783 
   10000   -8405.9573   -8405.9573   -8490.0054   -8490.0054    325.27495    325.27495    23780.961    23780.961   -1520.1496   -1520.1496 
Loop time of 100.359 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.878 hours/ns, 9.964 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.23     | 100.23     | 100.23     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025789   | 0.025789   | 0.025789   |   0.0 |  0.03
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.090041   | 0.090041   | 0.090041   |   0.0 |  0.09
Other   |            | 0.01125    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224334.0 ave      224334 max      224334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224334
Ave neighs/atom = 112.16700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.952310240393, Press = 10.4163431161667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8405.9573   -8405.9573   -8490.0054   -8490.0054    325.27495    325.27495    23780.961    23780.961   -1520.1496   -1520.1496 
   11000   -8402.1891   -8402.1891   -8490.0742   -8490.0742    340.12436    340.12436     23749.17     23749.17    918.09504    918.09504 
Loop time of 103.996 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.831 ns/day, 28.888 hours/ns, 9.616 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.81     | 103.81     | 103.81     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026323   | 0.026323   | 0.026323   |   0.0 |  0.03
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.14729    | 0.14729    | 0.14729    |   0.0 |  0.14
Other   |            | 0.01182    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224356.0 ave      224356 max      224356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224356
Ave neighs/atom = 112.17800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.086858070688, Press = 4.66826562445052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8402.1891   -8402.1891   -8490.0742   -8490.0742    340.12436    340.12436     23749.17     23749.17    918.09504    918.09504 
   12000   -8405.7949   -8405.7949   -8490.0581   -8490.0581    326.10723    326.10723    23752.845    23752.845    519.58588    519.58588 
Loop time of 100.336 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.871 hours/ns, 9.967 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.19     | 100.19     | 100.19     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026154   | 0.026154   | 0.026154   |   0.0 |  0.03
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.10843    | 0.10843    | 0.10843    |   0.0 |  0.11
Other   |            | 0.01116    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224346.0 ave      224346 max      224346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224346
Ave neighs/atom = 112.17300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.865809617345, Press = -1.53207582053016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8405.7949   -8405.7949   -8490.0581   -8490.0581    326.10723    326.10723    23752.845    23752.845    519.58588    519.58588 
   13000   -8403.7545   -8403.7545   -8489.2367   -8489.2367    330.82505    330.82505    23764.484    23764.484   -70.339992   -70.339992 
Loop time of 98.2916 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.303 hours/ns, 10.174 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.141     | 98.141     | 98.141     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025648   | 0.025648   | 0.025648   |   0.0 |  0.03
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.12
Other   |            | 0.01107    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224340.0 ave      224340 max      224340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224340
Ave neighs/atom = 112.17000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.051431784994, Press = -1.14538378889628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8403.7545   -8403.7545   -8489.2367   -8489.2367    330.82505    330.82505    23764.484    23764.484   -70.339992   -70.339992 
   14000   -8399.6389   -8399.6389   -8487.1056   -8487.1056    338.50508    338.50508     23775.92     23775.92   -462.31078   -462.31078 
Loop time of 99.4894 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.636 hours/ns, 10.051 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.355     | 99.355     | 99.355     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025649   | 0.025649   | 0.025649   |   0.0 |  0.03
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.097727   | 0.097727   | 0.097727   |   0.0 |  0.10
Other   |            | 0.01121    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224366.0 ave      224366 max      224366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224366
Ave neighs/atom = 112.18300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.298346931, Press = -1.39654848957882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8399.6389   -8399.6389   -8487.1056   -8487.1056    338.50508    338.50508     23775.92     23775.92   -462.31078   -462.31078 
   15000     -8405.38     -8405.38   -8491.9409   -8491.9409    334.99988    334.99988    23762.623    23762.623   -356.94247   -356.94247 
Loop time of 101.982 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.328 hours/ns, 9.806 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.79     | 101.79     | 101.79     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066261   | 0.066261   | 0.066261   |   0.0 |  0.06
Output  | 2.66e-05   | 2.66e-05   | 2.66e-05   |   0.0 |  0.00
Modify  | 0.11443    | 0.11443    | 0.11443    |   0.0 |  0.11
Other   |            | 0.01128    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224442.0 ave      224442 max      224442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224442
Ave neighs/atom = 112.22100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.65225458761, Press = 0.468545137541338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -8405.38     -8405.38   -8491.9409   -8491.9409    334.99988    334.99988    23762.623    23762.623   -356.94247   -356.94247 
   16000   -8399.3666   -8399.3666    -8486.803    -8486.803    338.38809    338.38809    23758.469    23758.469    791.05855    791.05855 
Loop time of 101.905 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.307 hours/ns, 9.813 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.71     | 101.71     | 101.71     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056138   | 0.056138   | 0.056138   |   0.0 |  0.06
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.12707    | 0.12707    | 0.12707    |   0.0 |  0.12
Other   |            | 0.01103    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224342.0 ave      224342 max      224342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224342
Ave neighs/atom = 112.17100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.894866741094, Press = -0.365557356127661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8399.3666   -8399.3666    -8486.803    -8486.803    338.38809    338.38809    23758.469    23758.469    791.05855    791.05855 
   17000   -8404.6099   -8404.6099    -8489.051    -8489.051    326.79574    326.79574     23758.49     23758.49    327.41822    327.41822 
Loop time of 97.9065 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.882 ns/day, 27.196 hours/ns, 10.214 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.736     | 97.736     | 97.736     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025884   | 0.025884   | 0.025884   |   0.0 |  0.03
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.14
Other   |            | 0.01109    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224448.0 ave      224448 max      224448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224448
Ave neighs/atom = 112.22400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.04683625048, Press = -2.90974262484911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8404.6099   -8404.6099    -8489.051    -8489.051    326.79574    326.79574     23758.49     23758.49    327.41822    327.41822 
   18000   -8403.3675   -8403.3675    -8488.893    -8488.893    330.99224    330.99224    23788.011    23788.011   -1624.0461   -1624.0461 
Loop time of 98.9667 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.873 ns/day, 27.491 hours/ns, 10.104 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.793     | 98.793     | 98.793     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045854   | 0.045854   | 0.045854   |   0.0 |  0.05
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.11637    | 0.11637    | 0.11637    |   0.0 |  0.12
Other   |            | 0.01141    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224348.0 ave      224348 max      224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.17400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.043974329071, Press = -1.76702292480166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8403.3675   -8403.3675    -8488.893    -8488.893    330.99224    330.99224    23788.011    23788.011   -1624.0461   -1624.0461 
   19000   -8403.0794   -8403.0794   -8490.9072   -8490.9072    339.90256    339.90256     23765.83     23765.83   -308.33431   -308.33431 
Loop time of 91.0539 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.949 ns/day, 25.293 hours/ns, 10.983 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.889     | 90.889     | 90.889     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025725   | 0.025725   | 0.025725   |   0.0 |  0.03
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.1076     | 0.1076     | 0.1076     |   0.0 |  0.12
Other   |            | 0.03118    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224302.0 ave      224302 max      224302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224302
Ave neighs/atom = 112.15100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.297542457384, Press = 5.29856414879846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.0794   -8403.0794   -8490.9072   -8490.9072    339.90256    339.90256     23765.83     23765.83   -308.33431   -308.33431 
   20000   -8405.1699   -8405.1699   -8490.8897   -8490.8897    331.74418    331.74418    23711.572    23711.572    3443.5256    3443.5256 
Loop time of 85.5743 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.010 ns/day, 23.771 hours/ns, 11.686 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.43      | 85.43      | 85.43      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025599   | 0.025599   | 0.025599   |   0.0 |  0.03
Output  | 2.08e-05   | 2.08e-05   | 2.08e-05   |   0.0 |  0.00
Modify  | 0.10791    | 0.10791    | 0.10791    |   0.0 |  0.13
Other   |            | 0.01121    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224272.0 ave      224272 max      224272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224272
Ave neighs/atom = 112.13600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.331159745876, Press = -1.39474987178256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8405.1699   -8405.1699   -8490.8897   -8490.8897    331.74418    331.74418    23711.572    23711.572    3443.5256    3443.5256 
   21000    -8401.188    -8401.188   -8489.2523   -8489.2523    340.81821    340.81821      23789.7      23789.7   -1649.7709   -1649.7709 
Loop time of 86.7247 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.996 ns/day, 24.090 hours/ns, 11.531 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.599     | 86.599     | 86.599     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025866   | 0.025866   | 0.025866   |   0.0 |  0.03
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.088572   | 0.088572   | 0.088572   |   0.0 |  0.10
Other   |            | 0.01111    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224354.0 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.17700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.543834100802, Press = -3.67582676598897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8401.188    -8401.188   -8489.2523   -8489.2523    340.81821    340.81821      23789.7      23789.7   -1649.7709   -1649.7709 
   22000   -8402.0871   -8402.0871   -8489.6724   -8489.6724    338.96419    338.96419    23791.167    23791.167   -1980.9715   -1980.9715 
Loop time of 82.5048 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.047 ns/day, 22.918 hours/ns, 12.121 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.358     | 82.358     | 82.358     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045689   | 0.045689   | 0.045689   |   0.0 |  0.06
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.089634   | 0.089634   | 0.089634   |   0.0 |  0.11
Other   |            | 0.01123    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224364.0 ave      224364 max      224364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224364
Ave neighs/atom = 112.18200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.591360479316, Press = 1.94546189845117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8402.0871   -8402.0871   -8489.6724   -8489.6724    338.96419    338.96419    23791.167    23791.167   -1980.9715   -1980.9715 
   23000   -8403.5802   -8403.5802   -8488.0255   -8488.0255    326.81232    326.81232     23729.01     23729.01    2659.1338    2659.1338 
Loop time of 106.954 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.808 ns/day, 29.709 hours/ns, 9.350 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.79     | 106.79     | 106.79     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025984   | 0.025984   | 0.025984   |   0.0 |  0.02
Output  | 4.2e-05    | 4.2e-05    | 4.2e-05    |   0.0 |  0.00
Modify  | 0.12836    | 0.12836    | 0.12836    |   0.0 |  0.12
Other   |            | 0.01127    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224340.0 ave      224340 max      224340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224340
Ave neighs/atom = 112.17000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.44844870684, Press = 2.20870347956155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8403.5802   -8403.5802   -8488.0255   -8488.0255    326.81232    326.81232     23729.01     23729.01    2659.1338    2659.1338 
   24000   -8405.4876   -8405.4876    -8491.172    -8491.172    331.60738    331.60738    23752.827    23752.827    359.74478    359.74478 
Loop time of 111.157 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.777 ns/day, 30.877 hours/ns, 8.996 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.99     | 110.99     | 110.99     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045686   | 0.045686   | 0.045686   |   0.0 |  0.04
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.10758    | 0.10758    | 0.10758    |   0.0 |  0.10
Other   |            | 0.01109    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224354.0 ave      224354 max      224354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224354
Ave neighs/atom = 112.17700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.361585817288, Press = -4.23951328647722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8405.4876   -8405.4876    -8491.172    -8491.172    331.60738    331.60738    23752.827    23752.827    359.74478    359.74478 
   25000   -8406.1295   -8406.1295   -8491.0013   -8491.0013     328.4627     328.4627    23781.625    23781.625   -1621.4645   -1621.4645 
Loop time of 113.963 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.758 ns/day, 31.656 hours/ns, 8.775 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.79     | 113.79     | 113.79     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045798   | 0.045798   | 0.045798   |   0.0 |  0.04
Output  | 5.59e-05   | 5.59e-05   | 5.59e-05   |   0.0 |  0.00
Modify  | 0.11071    | 0.11071    | 0.11071    |   0.0 |  0.10
Other   |            | 0.01117    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224404.0 ave      224404 max      224404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224404
Ave neighs/atom = 112.20200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.160865241874, Press = -0.509003443936614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8406.1295   -8406.1295   -8491.0013   -8491.0013     328.4627     328.4627    23781.625    23781.625   -1621.4645   -1621.4645 
   26000   -8403.7174   -8403.7174   -8492.3148   -8492.3148    342.88093    342.88093    23756.188    23756.188    92.566952    92.566952 
Loop time of 114.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.753 ns/day, 31.853 hours/ns, 8.721 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.48     | 114.48     | 114.48     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045956   | 0.045956   | 0.045956   |   0.0 |  0.04
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.12857    | 0.12857    | 0.12857    |   0.0 |  0.11
Other   |            | 0.02126    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224288.0 ave      224288 max      224288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224288
Ave neighs/atom = 112.14400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.108347665355, Press = 1.06796129961344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8403.7174   -8403.7174   -8492.3148   -8492.3148    342.88093    342.88093    23756.188    23756.188    92.566952    92.566952 
   27000   -8401.6781   -8401.6781   -8487.5923   -8487.5923     332.4966     332.4966    23757.792    23757.792    814.32527    814.32527 
Loop time of 112.484 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.768 ns/day, 31.246 hours/ns, 8.890 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.28     | 112.28     | 112.28     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045854   | 0.045854   | 0.045854   |   0.0 |  0.04
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.14763    | 0.14763    | 0.14763    |   0.0 |  0.13
Other   |            | 0.01112    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224344.0 ave      224344 max      224344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224344
Ave neighs/atom = 112.17200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.997474128195, Press = -0.705220997073497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8401.6781   -8401.6781   -8487.5923   -8487.5923     332.4966     332.4966    23757.792    23757.792    814.32527    814.32527 
   28000    -8404.928    -8404.928   -8490.4376   -8490.4376    330.93101    330.93101    23777.331    23777.331   -1104.7672   -1104.7672 
Loop time of 113.218 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.763 ns/day, 31.450 hours/ns, 8.832 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.05     | 113.05     | 113.05     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025849   | 0.025849   | 0.025849   |   0.0 |  0.02
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.12806    | 0.12806    | 0.12806    |   0.0 |  0.11
Other   |            | 0.01124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224396.0 ave      224396 max      224396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224396
Ave neighs/atom = 112.19800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.07822262508, Press = -2.49698230036518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -8404.928    -8404.928   -8490.4376   -8490.4376    330.93101    330.93101    23777.331    23777.331   -1104.7672   -1104.7672 
   29000   -8400.0048   -8400.0048   -8488.5704   -8488.5704    342.75811    342.75811    23788.575    23788.575   -1530.6308   -1530.6308 
Loop time of 105.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.819 ns/day, 29.318 hours/ns, 9.475 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.37     | 105.37     | 105.37     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065747   | 0.065747   | 0.065747   |   0.0 |  0.06
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.10068    | 0.10068    | 0.10068    |   0.0 |  0.10
Other   |            | 0.01117    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224358.0 ave      224358 max      224358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224358
Ave neighs/atom = 112.17900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.212030281827, Press = 1.65028307843235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8400.0048   -8400.0048   -8488.5704   -8488.5704    342.75811    342.75811    23788.575    23788.575   -1530.6308   -1530.6308 
   30000   -8402.4539   -8402.4539   -8491.3178   -8491.3178    343.91262    343.91262    23721.795    23721.795    2747.5638    2747.5638 
Loop time of 109.464 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.789 ns/day, 30.407 hours/ns, 9.135 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.25     | 109.25     | 109.25     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051183   | 0.051183   | 0.051183   |   0.0 |  0.05
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.14852    | 0.14852    | 0.14852    |   0.0 |  0.14
Other   |            | 0.01115    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224328.0 ave      224328 max      224328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224328
Ave neighs/atom = 112.16400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.214278229473, Press = 0.629452365818024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8402.4539   -8402.4539   -8491.3178   -8491.3178    343.91262    343.91262    23721.795    23721.795    2747.5638    2747.5638 
   31000   -8406.3359   -8406.3359   -8492.6263   -8492.6263    333.95279    333.95279    23758.923    23758.923    -132.0506    -132.0506 
Loop time of 103.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.695 hours/ns, 9.680 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.15     | 103.15     | 103.15     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027588   | 0.027588   | 0.027588   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.10859    | 0.10859    | 0.10859    |   0.0 |  0.11
Other   |            | 0.01124    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224348.0 ave      224348 max      224348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224348
Ave neighs/atom = 112.17400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.257698420748, Press = -3.59012670465069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8406.3359   -8406.3359   -8492.6263   -8492.6263    333.95279    333.95279    23758.923    23758.923    -132.0506    -132.0506 
   32000   -8400.2456   -8400.2456   -8486.6993   -8486.6993    334.58475    334.58475    23788.184    23788.184   -1183.7314   -1183.7314 
Loop time of 111.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.775 ns/day, 30.983 hours/ns, 8.966 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.38     | 111.38     | 111.38     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025905   | 0.025905   | 0.025905   |   0.0 |  0.02
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.11696    | 0.11696    | 0.11696    |   0.0 |  0.10
Other   |            | 0.0114     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224332.0 ave      224332 max      224332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224332
Ave neighs/atom = 112.16600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23761.3813345992

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0