# 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 3.6131481304764748*${_u_distance}
variable latticeconst_converted equal 3.6131481304764748*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61314813047647
Lattice spacing in x,y,z = 3.61315 3.61315 3.61315
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00100207 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47169.0686179046    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47169.0686179046*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47169.0686179046 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 = 10.4596
  ghost atom cutoff = 10.4596
  binsize = 5.22982, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4596
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13837.866   -13837.866    -13979.06    -13979.06       273.15       273.15    47169.069    47169.069    3197.2648    3197.2648 
    1000   -13687.586   -13687.586   -13830.668   -13830.668    276.80146    276.80146    47623.831    47623.831    -1012.417    -1012.417 
Loop time of 42.7716 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.881 hours/ns, 23.380 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.386     | 42.386     | 42.386     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10413    | 0.10413    | 0.10413    |   0.0 |  0.24
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.25173    | 0.25173    | 0.25173    |   0.0 |  0.59
Other   |            | 0.02961    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13687.586   -13687.586   -13830.668   -13830.668    276.80146    276.80146    47623.831    47623.831    -1012.417    -1012.417 
    2000    -13696.14    -13696.14   -13838.044   -13838.044     274.5236     274.5236     47578.78     47578.78   -312.42972   -312.42972 
Loop time of 43.2213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.999 ns/day, 12.006 hours/ns, 23.137 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.852     | 42.852     | 42.852     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093376   | 0.093376   | 0.093376   |   0.0 |  0.22
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.24566    | 0.24566    | 0.24566    |   0.0 |  0.57
Other   |            | 0.03011    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54047e+06 ave 1.54047e+06 max 1.54047e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540474
Ave neighs/atom = 385.118
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13696.14    -13696.14   -13838.044   -13838.044     274.5236     274.5236     47578.78     47578.78   -312.42972   -312.42972 
    3000   -13694.519   -13694.519   -13838.373   -13838.373    278.29447    278.29447    47542.159    47542.159    791.45963    791.45963 
Loop time of 42.5614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.823 hours/ns, 23.495 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.192     | 42.192     | 42.192     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11039    | 0.11039    | 0.11039    |   0.0 |  0.26
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.22862    | 0.22862    | 0.22862    |   0.0 |  0.54
Other   |            | 0.0299     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54078e+06 ave 1.54078e+06 max 1.54078e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540776
Ave neighs/atom = 385.194
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13694.519   -13694.519   -13838.373   -13838.373    278.29447    278.29447    47542.159    47542.159    791.45963    791.45963 
    4000   -13693.232   -13693.232   -13833.057   -13833.057    270.50024    270.50024    47594.156    47594.156   -437.96454   -437.96454 
Loop time of 42.4886 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.033 ns/day, 11.802 hours/ns, 23.536 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.11      | 42.11      | 42.11      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10562    | 0.10562    | 0.10562    |   0.0 |  0.25
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.24301    | 0.24301    | 0.24301    |   0.0 |  0.57
Other   |            | 0.02998    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5426e+06 ave 1.5426e+06 max 1.5426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542598
Ave neighs/atom = 385.649
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) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13693.232   -13693.232   -13833.057   -13833.057    270.50024    270.50024    47594.156    47594.156   -437.96454   -437.96454 
    5000   -13696.849   -13696.849    -13837.08    -13837.08    271.28568    271.28568    47573.623    47573.623    -118.3577    -118.3577 
Loop time of 44.4669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.943 ns/day, 12.352 hours/ns, 22.489 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.099     | 44.099     | 44.099     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093829   | 0.093829   | 0.093829   |   0.0 |  0.21
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.24344    | 0.24344    | 0.24344    |   0.0 |  0.55
Other   |            | 0.03033    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54091e+06 ave 1.54091e+06 max 1.54091e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540914
Ave neighs/atom = 385.228
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 = 272.299090225735, Press = 603.741179128119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13696.849   -13696.849    -13837.08    -13837.08    271.28568    271.28568    47573.623    47573.623    -118.3577    -118.3577 
    6000   -13691.116   -13691.116    -13834.58    -13834.58    277.54055    277.54055    47509.435    47509.435    1904.9129    1904.9129 
Loop time of 43.4027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.991 ns/day, 12.056 hours/ns, 23.040 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.026     | 43.026     | 43.026     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092818   | 0.092818   | 0.092818   |   0.0 |  0.21
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.25455    | 0.25455    | 0.25455    |   0.0 |  0.59
Other   |            | 0.02962    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54131e+06 ave 1.54131e+06 max 1.54131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541310
Ave neighs/atom = 385.327
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 = 272.799077958168, Press = 15.4216760627551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13691.116   -13691.116    -13834.58    -13834.58    277.54055    277.54055    47509.435    47509.435    1904.9129    1904.9129 
    7000   -13697.307   -13697.307   -13836.597   -13836.597    269.46498    269.46498    47628.061    47628.061   -1643.7297   -1643.7297 
Loop time of 43.3677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.047 hours/ns, 23.059 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.971     | 42.971     | 42.971     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093277   | 0.093277   | 0.093277   |   0.0 |  0.22
Output  | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 |   0.0 |  0.00
Modify  | 0.2733     | 0.2733     | 0.2733     |   0.0 |  0.63
Other   |            | 0.02979    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54424e+06 ave 1.54424e+06 max 1.54424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544236
Ave neighs/atom = 386.059
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 = 272.920630145672, Press = -1.37894703042154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13697.307   -13697.307   -13836.597   -13836.597    269.46498    269.46498    47628.061    47628.061   -1643.7297   -1643.7297 
    8000   -13693.994   -13693.994   -13837.192   -13837.192    277.02535    277.02535    47571.654    47571.654   -13.643404   -13.643404 
Loop time of 45.0014 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.500 hours/ns, 22.222 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.6       | 44.6       | 44.6       |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25819    | 0.25819    | 0.25819    |   0.0 |  0.57
Other   |            | 0.03026    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.53943e+06 ave 1.53943e+06 max 1.53943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539434
Ave neighs/atom = 384.858
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 = 273.179677537037, Press = 18.347701175402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13693.994   -13693.994   -13837.192   -13837.192    277.02535    277.02535    47571.654    47571.654   -13.643404   -13.643404 
    9000   -13693.383   -13693.383   -13834.668   -13834.668    273.32504    273.32504    47560.386    47560.386    409.43944    409.43944 
Loop time of 44.1009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.959 ns/day, 12.250 hours/ns, 22.675 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.702     | 43.702     | 43.702     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10694    | 0.10694    | 0.10694    |   0.0 |  0.24
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.24882    | 0.24882    | 0.24882    |   0.0 |  0.56
Other   |            | 0.04309    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5415e+06 ave 1.5415e+06 max 1.5415e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541502
Ave neighs/atom = 385.375
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 = 272.943971569555, Press = 6.58751843782384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13693.383   -13693.383   -13834.668   -13834.668    273.32504    273.32504    47560.386    47560.386    409.43944    409.43944 
   10000   -13694.452   -13694.452   -13836.187   -13836.187    274.19636    274.19636     47585.03     47585.03   -350.93183   -350.93183 
Loop time of 43.4672 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.074 hours/ns, 23.006 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.073     | 43.073     | 43.073     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11579    | 0.11579    | 0.11579    |   0.0 |  0.27
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.24836    | 0.24836    | 0.24836    |   0.0 |  0.57
Other   |            | 0.03016    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54291e+06 ave 1.54291e+06 max 1.54291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542906
Ave neighs/atom = 385.726
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.82106414976, Press = 6.02229186992654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13694.452   -13694.452   -13836.187   -13836.187    274.19636    274.19636     47585.03     47585.03   -350.93183   -350.93183 
   11000   -13697.777   -13697.777   -13838.153   -13838.153    271.56762    271.56762    47559.924    47559.924    218.49495    218.49495 
Loop time of 43.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.179 hours/ns, 22.809 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.457     | 43.457     | 43.457     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093385   | 0.093385   | 0.093385   |   0.0 |  0.21
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24964    | 0.24964    | 0.24964    |   0.0 |  0.57
Other   |            | 0.04293    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54147e+06 ave 1.54147e+06 max 1.54147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541468
Ave neighs/atom = 385.367
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 = 272.976399940113, Press = 6.04890922236563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13697.777   -13697.777   -13838.153   -13838.153    271.56762    271.56762    47559.924    47559.924    218.49495    218.49495 
   12000   -13692.529   -13692.529   -13837.922   -13837.922    281.27289    281.27289    47575.853    47575.853   -129.38676   -129.38676 
Loop time of 44.5799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.938 ns/day, 12.383 hours/ns, 22.432 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.154     | 44.154     | 44.154     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11974    | 0.11974    | 0.11974    |   0.0 |  0.27
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.27016    | 0.27016    | 0.27016    |   0.0 |  0.61
Other   |            | 0.03638    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54206e+06 ave 1.54206e+06 max 1.54206e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542060
Ave neighs/atom = 385.515
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 = 273.056490105336, Press = 0.757156133071802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13692.529   -13692.529   -13837.922   -13837.922    281.27289    281.27289    47575.853    47575.853   -129.38676   -129.38676 
   13000   -13694.509   -13694.509   -13835.176   -13835.176    272.13035    272.13035    47608.898    47608.898   -956.97275   -956.97275 
Loop time of 40.9119 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.112 ns/day, 11.364 hours/ns, 24.443 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.557     | 40.557     | 40.557     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09221    | 0.09221    | 0.09221    |   0.0 |  0.23
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.23364    | 0.23364    | 0.23364    |   0.0 |  0.57
Other   |            | 0.02938    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54107e+06 ave 1.54107e+06 max 1.54107e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541074
Ave neighs/atom = 385.269
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 = 272.921348070801, Press = 3.36247074481463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13694.509   -13694.509   -13835.176   -13835.176    272.13035    272.13035    47608.898    47608.898   -956.97275   -956.97275 
   14000   -13700.192   -13700.192    -13838.24    -13838.24    267.06395    267.06395    47525.175    47525.175    1144.1471    1144.1471 
Loop time of 41.1987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.84      | 40.84      | 40.84      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093443   | 0.093443   | 0.093443   |   0.0 |  0.23
Output  | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 |   0.0 |  0.00
Modify  | 0.23523    | 0.23523    | 0.23523    |   0.0 |  0.57
Other   |            | 0.02982    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5402e+06 ave 1.5402e+06 max 1.5402e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540196
Ave neighs/atom = 385.049
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 = 272.799760855081, Press = 5.91800629478036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13700.192   -13700.192    -13838.24    -13838.24    267.06395    267.06395    47525.175    47525.175    1144.1471    1144.1471 
   15000   -13692.624   -13692.624   -13834.808   -13834.808    275.06516    275.06516    47568.652    47568.652    230.53809    230.53809 
Loop time of 41.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.093 ns/day, 11.466 hours/ns, 24.225 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.919     | 40.919     | 40.919     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093886   | 0.093886   | 0.093886   |   0.0 |  0.23
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.23585    | 0.23585    | 0.23585    |   0.0 |  0.57
Other   |            | 0.02999    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54272e+06 ave 1.54272e+06 max 1.54272e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542724
Ave neighs/atom = 385.681
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 = 272.754104587312, Press = -2.03062563111251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13692.624   -13692.624   -13834.808   -13834.808    275.06516    275.06516    47568.652    47568.652    230.53809    230.53809 
   16000   -13698.863   -13698.863   -13841.322   -13841.322    275.59658    275.59658    47631.269    47631.269   -1926.6613   -1926.6613 
Loop time of 41.5173 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.081 ns/day, 11.533 hours/ns, 24.086 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.158     | 41.158     | 41.158     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093791   | 0.093791   | 0.093791   |   0.0 |  0.23
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.23552    | 0.23552    | 0.23552    |   0.0 |  0.57
Other   |            | 0.03022    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54235e+06 ave 1.54235e+06 max 1.54235e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542350
Ave neighs/atom = 385.587
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 = 272.766043287464, Press = 4.20953579691577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13698.863   -13698.863   -13841.322   -13841.322    275.59658    275.59658    47631.269    47631.269   -1926.6613   -1926.6613 
   17000   -13692.492   -13692.492   -13834.956   -13834.956    275.60656    275.60656    47541.296    47541.296    978.21469    978.21469 
Loop time of 40.4764 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.243 hours/ns, 24.706 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.119     | 40.119     | 40.119     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095927   | 0.095927   | 0.095927   |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.23188    | 0.23188    | 0.23188    |   0.0 |  0.57
Other   |            | 0.02937    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.53876e+06 ave 1.53876e+06 max 1.53876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538760
Ave neighs/atom = 384.69
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 = 272.688037160053, Press = 3.79142170789571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13692.492   -13692.492   -13834.956   -13834.956    275.60656    275.60656    47541.296    47541.296    978.21469    978.21469 
   18000   -13697.275   -13697.275   -13837.514   -13837.514    271.30065    271.30065    47576.106    47576.106   -225.78982   -225.78982 
Loop time of 40.9616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.109 ns/day, 11.378 hours/ns, 24.413 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.605     | 40.605     | 40.605     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092855   | 0.092855   | 0.092855   |   0.0 |  0.23
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.23413    | 0.23413    | 0.23413    |   0.0 |  0.57
Other   |            | 0.02979    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5434e+06 ave 1.5434e+06 max 1.5434e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543396
Ave neighs/atom = 385.849
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 = 272.659052393791, Press = 0.769739791983061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13697.275   -13697.275   -13837.514   -13837.514    271.30065    271.30065    47576.106    47576.106   -225.78982   -225.78982 
   19000   -13694.422   -13694.422   -13835.691   -13835.691    273.29479    273.29479    47587.439    47587.439   -388.59967   -388.59967 
Loop time of 40.2767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.145 ns/day, 11.188 hours/ns, 24.828 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.922     | 39.922     | 39.922     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092056   | 0.092056   | 0.092056   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.23338    | 0.23338    | 0.23338    |   0.0 |  0.58
Other   |            | 0.02938    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541672
Ave neighs/atom = 385.418
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 = 272.685812198556, Press = 2.50184864274987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13694.422   -13694.422   -13835.691   -13835.691    273.29479    273.29479    47587.439    47587.439   -388.59967   -388.59967 
   20000   -13696.505   -13696.505   -13837.719   -13837.719    273.18747    273.18747    47548.712    47548.712    587.10841    587.10841 
Loop time of 40.549 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.131 ns/day, 11.264 hours/ns, 24.662 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.195     | 40.195     | 40.195     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092452   | 0.092452   | 0.092452   |   0.0 |  0.23
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.23206    | 0.23206    | 0.23206    |   0.0 |  0.57
Other   |            | 0.02974    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541534
Ave neighs/atom = 385.384
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 = 272.658095975838, Press = 2.64085647855948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13696.505   -13696.505   -13837.719   -13837.719    273.18747    273.18747    47548.712    47548.712    587.10841    587.10841 
   21000   -13697.281   -13697.281   -13837.584   -13837.584     271.4247     271.4247    47583.814    47583.814   -449.33883   -449.33883 
Loop time of 38.9444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.219 ns/day, 10.818 hours/ns, 25.678 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.602     | 38.602     | 38.602     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088901   | 0.088901   | 0.088901   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22468    | 0.22468    | 0.22468    |   0.0 |  0.58
Other   |            | 0.02838    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54213e+06 ave 1.54213e+06 max 1.54213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542128
Ave neighs/atom = 385.532
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 = 272.699426156795, Press = -1.40208189207447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13697.281   -13697.281   -13837.584   -13837.584     271.4247     271.4247    47583.814    47583.814   -449.33883   -449.33883 
   22000    -13694.52    -13694.52   -13835.965   -13835.965    273.63622    273.63622     47619.38     47619.38   -1330.8283   -1330.8283 
Loop time of 38.3256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.254 ns/day, 10.646 hours/ns, 26.092 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.988     | 37.988     | 37.988     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087768   | 0.087768   | 0.087768   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.22136    | 0.22136    | 0.22136    |   0.0 |  0.58
Other   |            | 0.02856    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54153e+06 ave 1.54153e+06 max 1.54153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541526
Ave neighs/atom = 385.382
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 = 272.782270688822, Press = 3.92595576550213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13694.52    -13694.52   -13835.965   -13835.965    273.63622    273.63622     47619.38     47619.38   -1330.8283   -1330.8283 
   23000   -13697.103   -13697.103   -13837.315   -13837.315     271.2497     271.2497    47521.195    47521.195    1353.1159    1353.1159 
Loop time of 37.6032 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.298 ns/day, 10.445 hours/ns, 26.593 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.273     | 37.273     | 37.273     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086047   | 0.086047   | 0.086047   |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21661    | 0.21661    | 0.21661    |   0.0 |  0.58
Other   |            | 0.02741    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54063e+06 ave 1.54063e+06 max 1.54063e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540626
Ave neighs/atom = 385.156
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 = 272.832585108116, Press = 1.83089811311185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13697.103   -13697.103   -13837.315   -13837.315     271.2497     271.2497    47521.195    47521.195    1353.1159    1353.1159 
   24000   -13697.944   -13697.944   -13837.439   -13837.439    269.86374    269.86374    47582.409    47582.409   -418.30385   -418.30385 
Loop time of 38.2085 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.261 ns/day, 10.613 hours/ns, 26.172 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.874     | 37.874     | 37.874     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087479   | 0.087479   | 0.087479   |   0.0 |  0.23
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21873    | 0.21873    | 0.21873    |   0.0 |  0.57
Other   |            | 0.02785    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54323e+06 ave 1.54323e+06 max 1.54323e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543234
Ave neighs/atom = 385.808
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 = 272.829840423967, Press = 0.356147519563807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13697.944   -13697.944   -13837.439   -13837.439    269.86374    269.86374    47582.409    47582.409   -418.30385   -418.30385 
   25000    -13692.43    -13692.43   -13834.084   -13834.084    274.03947    274.03947    47579.833    47579.833   -54.331375   -54.331375 
Loop time of 38.0227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.272 ns/day, 10.562 hours/ns, 26.300 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.689     | 37.689     | 37.689     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087061   | 0.087061   | 0.087061   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.21873    | 0.21873    | 0.21873    |   0.0 |  0.58
Other   |            | 0.0278     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54174e+06 ave 1.54174e+06 max 1.54174e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541742
Ave neighs/atom = 385.435
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 = 272.763846087648, Press = 1.71995518318681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13692.43    -13692.43   -13834.084   -13834.084    274.03947    274.03947    47579.833    47579.833   -54.331375   -54.331375 
   26000   -13694.531   -13694.531   -13835.237   -13835.237    272.20696    272.20696    47564.504    47564.504     278.2964     278.2964 
Loop time of 37.7223 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.290 ns/day, 10.478 hours/ns, 26.510 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.39      | 37.39      | 37.39      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086667   | 0.086667   | 0.086667   |   0.0 |  0.23
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.21761    | 0.21761    | 0.21761    |   0.0 |  0.58
Other   |            | 0.02769    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54156e+06 ave 1.54156e+06 max 1.54156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541564
Ave neighs/atom = 385.391
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 = 272.779573727285, Press = 1.35150029435867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13694.531   -13694.531   -13835.237   -13835.237    272.20696    272.20696    47564.504    47564.504     278.2964     278.2964 
   27000   -13693.567   -13693.567    -13833.52    -13833.52     270.7492     270.7492    47577.108    47577.108    7.3200441    7.3200441 
Loop time of 38.1039 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.267 ns/day, 10.584 hours/ns, 26.244 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.769     | 37.769     | 37.769     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087045   | 0.087045   | 0.087045   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21952    | 0.21952    | 0.21952    |   0.0 |  0.58
Other   |            | 0.02807    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54193e+06 ave 1.54193e+06 max 1.54193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541930
Ave neighs/atom = 385.483
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 = 272.783870238866, Press = 1.07032363779931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13693.567   -13693.567    -13833.52    -13833.52     270.7492     270.7492    47577.108    47577.108    7.3200441    7.3200441 
   28000   -13695.831   -13695.831    -13835.54    -13835.54    270.27702    270.27702    47573.941    47573.941   -39.059457   -39.059457 
Loop time of 39.0252 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.840 hours/ns, 25.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.685     | 38.685     | 38.685     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088921   | 0.088921   | 0.088921   |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22332    | 0.22332    | 0.22332    |   0.0 |  0.57
Other   |            | 0.02831    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54224e+06 ave 1.54224e+06 max 1.54224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542244
Ave neighs/atom = 385.561
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 = 272.814199462783, Press = 1.25842229596745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13695.831   -13695.831    -13835.54    -13835.54    270.27702    270.27702    47573.941    47573.941   -39.059457   -39.059457 
   29000   -13689.891   -13689.891   -13834.674   -13834.674    280.09199    280.09199    47566.113    47566.113    338.51659    338.51659 
Loop time of 39.0679 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.212 ns/day, 10.852 hours/ns, 25.596 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.727     | 38.727     | 38.727     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088749   | 0.088749   | 0.088749   |   0.0 |  0.23
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.22412    | 0.22412    | 0.22412    |   0.0 |  0.57
Other   |            | 0.02827    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54208e+06 ave 1.54208e+06 max 1.54208e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542084
Ave neighs/atom = 385.521
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 = 272.929191158717, Press = 0.735250243331347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13689.891   -13689.891   -13834.674   -13834.674    280.09199    280.09199    47566.113    47566.113    338.51659    338.51659 
   30000   -13695.254   -13695.254   -13836.812   -13836.812     273.8538     273.8538    47590.828    47590.828   -562.40899   -562.40899 
Loop time of 35.3298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.814 hours/ns, 28.305 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.017     | 35.017     | 35.017     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081951   | 0.081951   | 0.081951   |   0.0 |  0.23
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.20515    | 0.20515    | 0.20515    |   0.0 |  0.58
Other   |            | 0.02574    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542618
Ave neighs/atom = 385.654
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 = 272.9516209446, Press = 0.427723370011485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13695.254   -13695.254   -13836.812   -13836.812     273.8538     273.8538    47590.828    47590.828   -562.40899   -562.40899 
   31000   -13694.619   -13694.619   -13833.198   -13833.198     268.0908     268.0908    47575.542    47575.542    25.274395    25.274395 
Loop time of 34.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.492 ns/day, 9.630 hours/ns, 28.845 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.358     | 34.358     | 34.358     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080441   | 0.080441   | 0.080441   |   0.0 |  0.23
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.2042     | 0.2042     | 0.2042     |   0.0 |  0.59
Other   |            | 0.02537    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54126e+06 ave 1.54126e+06 max 1.54126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541256
Ave neighs/atom = 385.314
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 = 272.969930356425, Press = 2.26423727619206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13694.619   -13694.619   -13833.198   -13833.198     268.0908     268.0908    47575.542    47575.542    25.274395    25.274395 
   32000    -13695.24    -13695.24   -13837.293   -13837.293    274.81006    274.81006    47511.388    47511.388    1666.8278    1666.8278 
Loop time of 34.7663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.485 ns/day, 9.657 hours/ns, 28.763 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.458     | 34.458     | 34.458     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080987   | 0.080987   | 0.080987   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.20201    | 0.20201    | 0.20201    |   0.0 |  0.58
Other   |            | 0.02541    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54239e+06 ave 1.54239e+06 max 1.54239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542388
Ave neighs/atom = 385.597
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
47572.4019078504

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0