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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494003 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_521856783904_000-files/b'library.meam' Cu ./SM_521856783904_000-files/b'Cu.meam' Cu
Reading potential file ./SM_521856783904_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_521856783904_000-files/b'Cu.meam' with DATE: 2007-06-11
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 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47437.927    47437.927    3877.4978    3877.4978 
    1000   -13848.287   -13848.287   -14017.807   -14017.807    327.94896    327.94896    47756.743    47756.743    2513.5308    2513.5308 
Loop time of 112.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.368 hours/ns, 8.855 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.37     | 112.37     | 112.37     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078747   | 0.078747   | 0.078747   |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4361     | 0.4361     | 0.4361     |   0.0 |  0.39
Other   |            | 0.03977    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13848.287   -13848.287   -14017.807   -14017.807    327.94896    327.94896    47756.743    47756.743    2513.5308    2513.5308 
    2000   -13836.665   -13836.665   -14011.165   -14011.165    337.58302    337.58302    47826.434    47826.434     461.6382     461.6382 
Loop time of 110.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.785 ns/day, 30.590 hours/ns, 9.081 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.63     | 109.63     | 109.63     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099449   | 0.099449   | 0.099449   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31395    | 0.31395    | 0.31395    |   0.0 |  0.29
Other   |            | 0.07987    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155770 ave 155770 max 155770 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311540 ave 311540 max 311540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311540
Ave neighs/atom = 77.885
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13836.665   -13836.665   -14011.165   -14011.165    337.58302    337.58302    47826.434    47826.434     461.6382     461.6382 
    3000   -13839.293   -13839.293    -14009.93    -14009.93     330.1091     330.1091    47838.279    47838.279     60.74245     60.74245 
Loop time of 107.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.21     | 107.21     | 107.21     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059479   | 0.059479   | 0.059479   |   0.0 |  0.06
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44857    | 0.44857    | 0.44857    |   0.0 |  0.42
Other   |            | 0.05989    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155715 ave 155715 max 155715 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311430 ave 311430 max 311430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311430
Ave neighs/atom = 77.8575
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13839.293   -13839.293    -14009.93    -14009.93     330.1091     330.1091    47838.279    47838.279     60.74245     60.74245 
    4000   -13845.455   -13845.455   -14016.613   -14016.613    331.11636    331.11636    47878.918    47878.918   -1321.3514   -1321.3514 
Loop time of 122.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.706 ns/day, 33.989 hours/ns, 8.173 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.8      | 121.8      | 121.8      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098767   | 0.098767   | 0.098767   |   0.0 |  0.08
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3983     | 0.3983     | 0.3983     |   0.0 |  0.33
Other   |            | 0.05958    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155693 ave 155693 max 155693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311386 ave 311386 max 311386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311386
Ave neighs/atom = 77.8465
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13845.455   -13845.455   -14016.613   -14016.613    331.11636    331.11636    47878.918    47878.918   -1321.3514   -1321.3514 
    5000   -13842.284   -13842.284   -14014.476   -14014.476    333.11838    333.11838     47858.99     47858.99    -870.4789    -870.4789 
Loop time of 124.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.494 hours/ns, 8.053 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.55     | 123.55     | 123.55     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11887    | 0.11887    | 0.11887    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45511    | 0.45511    | 0.45511    |   0.0 |  0.37
Other   |            | 0.05937    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155710 ave 155710 max 155710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311420 ave 311420 max 311420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311420
Ave neighs/atom = 77.855
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 = 334.598285137743, Press = -196.402443914048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13842.284   -13842.284   -14014.476   -14014.476    333.11838    333.11838     47858.99     47858.99    -870.4789    -870.4789 
    6000   -13837.951   -13837.951   -14012.831   -14012.831    338.31767    338.31767    47848.228    47848.228   -219.11881   -219.11881 
Loop time of 118.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.779 hours/ns, 8.474 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.4      | 117.4      | 117.4      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079321   | 0.079321   | 0.079321   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48127    | 0.48127    | 0.48127    |   0.0 |  0.41
Other   |            | 0.03964    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155674 ave 155674 max 155674 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311348 ave 311348 max 311348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311348
Ave neighs/atom = 77.837
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 = 332.832533093077, Press = -40.724706472864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13837.951   -13837.951   -14012.831   -14012.831    338.31767    338.31767    47848.228    47848.228   -219.11881   -219.11881 
    7000   -13838.056   -13838.056   -14013.025   -14013.025     338.4894     338.4894    47819.344    47819.344    702.65322    702.65322 
Loop time of 123.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.253 hours/ns, 8.110 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.63     | 122.63     | 122.63     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098869   | 0.098869   | 0.098869   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49987    | 0.49987    | 0.49987    |   0.0 |  0.41
Other   |            | 0.07936    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155688 ave 155688 max 155688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311376 ave 311376 max 311376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311376
Ave neighs/atom = 77.844
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 = 332.961551619346, Press = -21.6043136663069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13838.056   -13838.056   -14013.025   -14013.025     338.4894     338.4894    47819.344    47819.344    702.65322    702.65322 
    8000   -13843.174   -13843.174   -14015.164   -14015.164    332.72463    332.72463    47782.577    47782.577    1565.5549    1565.5549 
Loop time of 123.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.371 hours/ns, 8.082 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.99     | 122.99     | 122.99     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15946    | 0.15946    | 0.15946    |   0.0 |  0.13
Output  | 0.020093   | 0.020093   | 0.020093   |   0.0 |  0.02
Modify  | 0.40013    | 0.40013    | 0.40013    |   0.0 |  0.32
Other   |            | 0.1598     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155758 ave 155758 max 155758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311516 ave 311516 max 311516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311516
Ave neighs/atom = 77.879
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 = 333.627760238497, Press = -4.20371852210132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13843.174   -13843.174   -14015.164   -14015.164    332.72463    332.72463    47782.577    47782.577    1565.5549    1565.5549 
    9000    -13837.61    -13837.61   -14013.008   -14013.008    339.31892    339.31892    47756.018    47756.018    2275.2655    2275.2655 
Loop time of 123.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.303 hours/ns, 8.098 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.87     | 122.87     | 122.87     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11865    | 0.11865    | 0.11865    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39922    | 0.39922    | 0.39922    |   0.0 |  0.32
Other   |            | 0.0998     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155785 ave 155785 max 155785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311570 ave 311570 max 311570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311570
Ave neighs/atom = 77.8925
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 = 334.00311069078, Press = 7.18771801556238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13837.61    -13837.61   -14013.008   -14013.008    339.31892    339.31892    47756.018    47756.018    2275.2655    2275.2655 
   10000   -13839.027   -13839.027   -14012.647   -14012.647    335.87949    335.87949    47831.072    47831.072    313.60035    313.60035 
Loop time of 123.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.411 hours/ns, 8.072 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.08     | 123.08     | 123.08     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10907    | 0.10907    | 0.10907    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.6102     | 0.6102     | 0.6102     |   0.0 |  0.49
Other   |            | 0.07956    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155735 ave 155735 max 155735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311470 ave 311470 max 311470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311470
Ave neighs/atom = 77.8675
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 = 334.036888535854, Press = 9.68506182899925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13839.027   -13839.027   -14012.647   -14012.647    335.87949    335.87949    47831.072    47831.072    313.60035    313.60035 
   11000   -13841.678   -13841.678   -14013.832   -14013.832    333.04402    333.04402    47867.227    47867.227   -887.37324   -887.37324 
Loop time of 114.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.696 hours/ns, 8.764 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.57     | 113.57     | 113.57     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11907    | 0.11907    | 0.11907    |   0.0 |  0.10
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.35944    | 0.35944    | 0.35944    |   0.0 |  0.31
Other   |            | 0.05952    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155719 ave 155719 max 155719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311438 ave 311438 max 311438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311438
Ave neighs/atom = 77.8595
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 = 333.977047523968, Press = 0.723860978681974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13841.678   -13841.678   -14013.832   -14013.832    333.04402    333.04402    47867.227    47867.227   -887.37324   -887.37324 
   12000   -13844.966   -13844.966   -14014.858   -14014.858    328.66872    328.66872    47853.946    47853.946   -589.91122   -589.91122 
Loop time of 119.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.080 hours/ns, 8.397 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.53     | 118.53     | 118.53     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11883    | 0.11883    | 0.11883    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42142    | 0.42142    | 0.42142    |   0.0 |  0.35
Other   |            | 0.01962    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155706 ave 155706 max 155706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311412 ave 311412 max 311412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311412
Ave neighs/atom = 77.853
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 = 333.79508575631, Press = -3.72954050256815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13844.966   -13844.966   -14014.858   -14014.858    328.66872    328.66872    47853.946    47853.946   -589.91122   -589.91122 
   13000   -13841.007   -13841.007   -14015.392   -14015.392    337.35972    337.35972    47848.318    47848.318    -631.3783    -631.3783 
Loop time of 124.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.656 hours/ns, 8.015 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.18     | 124.18     | 124.18     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11909    | 0.11909    | 0.11909    |   0.0 |  0.10
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.42116    | 0.42116    | 0.42116    |   0.0 |  0.34
Other   |            | 0.03959    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155729 ave 155729 max 155729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311458 ave 311458 max 311458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311458
Ave neighs/atom = 77.8645
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 = 334.037672451313, Press = -3.99262599125631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13841.007   -13841.007   -14015.392   -14015.392    337.35972    337.35972    47848.318    47848.318    -631.3783    -631.3783 
   14000   -13841.556   -13841.556   -14015.375   -14015.375    336.26482    336.26482    47843.049    47843.049   -42.592163   -42.592163 
Loop time of 121.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.709 ns/day, 33.828 hours/ns, 8.211 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.03     | 121.03     | 121.03     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14901    | 0.14901    | 0.14901    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51741    | 0.51741    | 0.51741    |   0.0 |  0.42
Other   |            | 0.07951    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155665 ave 155665 max 155665 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311330 ave 311330 max 311330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311330
Ave neighs/atom = 77.8325
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 = 333.986826966958, Press = -3.58113413954622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13841.556   -13841.556   -14015.375   -14015.375    336.26482    336.26482    47843.049    47843.049   -42.592163   -42.592163 
   15000    -13839.98    -13839.98   -14012.825   -14012.825    334.38009    334.38009    47846.975    47846.975   -147.97197   -147.97197 
Loop time of 117.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.635 hours/ns, 8.512 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.76     | 116.76     | 116.76     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19963    | 0.19963    | 0.19963    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44225    | 0.44225    | 0.44225    |   0.0 |  0.38
Other   |            | 0.08994    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155729 ave 155729 max 155729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311458 ave 311458 max 311458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311458
Ave neighs/atom = 77.8645
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 = 333.677740841593, Press = -4.28999997441179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13839.98    -13839.98   -14012.825   -14012.825    334.38009    334.38009    47846.975    47846.975   -147.97197   -147.97197 
   16000   -13840.606   -13840.606   -14012.603   -14012.603    332.73967    332.73967    47826.975    47826.975    219.83245    219.83245 
Loop time of 120.468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.463 hours/ns, 8.301 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.01     | 120.01     | 120.01     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0589     | 0.0589     | 0.0589     |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37947    | 0.37947    | 0.37947    |   0.0 |  0.31
Other   |            | 0.01942    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155675 ave 155675 max 155675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311350 ave 311350 max 311350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311350
Ave neighs/atom = 77.8375
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 = 333.609662048621, Press = -2.21300941311547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13840.606   -13840.606   -14012.603   -14012.603    332.73967    332.73967    47826.975    47826.975    219.83245    219.83245 
   17000   -13844.473   -13844.473   -14014.017   -14014.017    327.99316    327.99316    47776.672    47776.672    1407.3896    1407.3896 
Loop time of 120.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.456 hours/ns, 8.303 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.82     | 119.82     | 119.82     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1159     | 0.1159     | 0.1159     |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44066    | 0.44066    | 0.44066    |   0.0 |  0.37
Other   |            | 0.05959    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155716 ave 155716 max 155716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311432 ave 311432 max 311432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311432
Ave neighs/atom = 77.858
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 = 333.72649125546, Press = -1.82462299647975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13844.473   -13844.473   -14014.017   -14014.017    327.99316    327.99316    47776.672    47776.672    1407.3896    1407.3896 
   18000   -13848.325   -13848.325   -14017.436   -14017.436    327.15695    327.15695    47753.025    47753.025     2076.738     2076.738 
Loop time of 117.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.506 hours/ns, 8.546 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.44     | 116.44     | 116.44     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13924    | 0.13924    | 0.13924    |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40234    | 0.40234    | 0.40234    |   0.0 |  0.34
Other   |            | 0.03983    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155698 ave 155698 max 155698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311396 ave 311396 max 311396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311396
Ave neighs/atom = 77.849
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 = 333.614456072544, Press = 0.150878752109294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13848.325   -13848.325   -14017.436   -14017.436    327.15695    327.15695    47753.025    47753.025     2076.738     2076.738 
   19000   -13841.087   -13841.087   -14016.627   -14016.627    339.59451    339.59451    47799.622    47799.622    1144.4938    1144.4938 
Loop time of 114.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.900 hours/ns, 8.708 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.27     | 114.27     | 114.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099229   | 0.099229   | 0.099229   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43418    | 0.43418    | 0.43418    |   0.0 |  0.38
Other   |            | 0.03965    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155779 ave 155779 max 155779 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311558 ave 311558 max 311558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311558
Ave neighs/atom = 77.8895
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 = 333.496056914053, Press = 1.45483557042111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13841.087   -13841.087   -14016.627   -14016.627    339.59451    339.59451    47799.622    47799.622    1144.4938    1144.4938 
   20000   -13842.102   -13842.102   -14011.542   -14011.542    327.79383    327.79383    47828.511    47828.511    160.96374    160.96374 
Loop time of 116.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.289 hours/ns, 8.603 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.7      | 115.7      | 115.7      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058872   | 0.058872   | 0.058872   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40026    | 0.40026    | 0.40026    |   0.0 |  0.34
Other   |            | 0.07956    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155725 ave 155725 max 155725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311450 ave 311450 max 311450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311450
Ave neighs/atom = 77.8625
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 = 333.38690262788, Press = 0.0819195465389783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13842.102   -13842.102   -14011.542   -14011.542    327.79383    327.79383    47828.511    47828.511    160.96374    160.96374 
   21000   -13845.635   -13845.635   -14014.748   -14014.748    327.16038    327.16038    47813.718    47813.718    457.37803    457.37803 
Loop time of 116.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.451 hours/ns, 8.560 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.22     | 116.22     | 116.22     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11881    | 0.11881    | 0.11881    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44       | 0.44       | 0.44       |   0.0 |  0.38
Other   |            | 0.03942    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155672 ave 155672 max 155672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311344 ave 311344 max 311344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311344
Ave neighs/atom = 77.836
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 = 333.308539431754, Press = -0.610144920256414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13845.635   -13845.635   -14014.748   -14014.748    327.16038    327.16038    47813.718    47813.718    457.37803    457.37803 
   22000   -13839.046   -13839.046   -14014.356   -14014.356    339.14923    339.14923    47800.005    47800.005    807.28681    807.28681 
Loop time of 114.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.702 hours/ns, 8.762 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.43     | 113.43     | 113.43     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14915    | 0.14915    | 0.14915    |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49147    | 0.49147    | 0.49147    |   0.0 |  0.43
Other   |            | 0.05978    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155727 ave 155727 max 155727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311454 ave 311454 max 311454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311454
Ave neighs/atom = 77.8635
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 = 333.30297189592, Press = 0.323502559277024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13839.046   -13839.046   -14014.356   -14014.356    339.14923    339.14923    47800.005    47800.005    807.28681    807.28681 
   23000   -13840.037   -13840.037   -14013.879   -14013.879    336.31043    336.31043    47804.576    47804.576    763.80522    763.80522 
Loop time of 115.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.159 hours/ns, 8.638 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.19     | 115.19     | 115.19     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098549   | 0.098549   | 0.098549   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46014    | 0.46014    | 0.46014    |   0.0 |  0.40
Other   |            | 0.01946    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155693 ave 155693 max 155693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311386 ave 311386 max 311386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311386
Ave neighs/atom = 77.8465
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 = 333.268507159928, Press = 1.21668713519583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13840.037   -13840.037   -14013.879   -14013.879    336.31043    336.31043    47804.576    47804.576    763.80522    763.80522 
   24000   -13842.605   -13842.605   -14015.457   -14015.457    334.39401    334.39401     47846.99     47846.99    -342.2038    -342.2038 
Loop time of 116.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.369 hours/ns, 8.582 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.89     | 115.89     | 115.89     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03898    | 0.03898    | 0.03898    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52575    | 0.52575    | 0.52575    |   0.0 |  0.45
Other   |            | 0.07983    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155730 ave 155730 max 155730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311460 ave 311460 max 311460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311460
Ave neighs/atom = 77.865
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 = 333.191410836959, Press = 1.68838599100867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13842.605   -13842.605   -14015.457   -14015.457    334.39401    334.39401     47846.99     47846.99    -342.2038    -342.2038 
   25000   -13846.144   -13846.144   -14016.492   -14016.492    329.55087    329.55087     47889.19     47889.19   -1633.5662   -1633.5662 
Loop time of 112.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.193 hours/ns, 8.905 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.79     | 111.79     | 111.79     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34853    | 0.34853    | 0.34853    |   0.0 |  0.31
Other   |            | 0.03953    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155706 ave 155706 max 155706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311412 ave 311412 max 311412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311412
Ave neighs/atom = 77.853
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 = 333.192593584583, Press = 0.527413030016052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13846.144   -13846.144   -14016.492   -14016.492    329.55087    329.55087     47889.19     47889.19   -1633.5662   -1633.5662 
   26000    -13841.26    -13841.26   -14015.684   -14015.684    337.43548    337.43548    47897.472    47897.472   -1752.0265   -1752.0265 
Loop time of 106.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.452 hours/ns, 9.432 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.47     | 105.47     | 105.47     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15906    | 0.15906    | 0.15906    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35307    | 0.35307    | 0.35307    |   0.0 |  0.33
Other   |            | 0.03958    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155705 ave 155705 max 155705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311410 ave 311410 max 311410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311410
Ave neighs/atom = 77.8525
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 = 333.122661220796, Press = -1.1887314678142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -13841.26    -13841.26   -14015.684   -14015.684    337.43548    337.43548    47897.472    47897.472   -1752.0265   -1752.0265 
   27000   -13839.509   -13839.509   -14014.401   -14014.401    338.34004    338.34004    47884.091    47884.091   -1269.8768   -1269.8768 
Loop time of 106.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.462 hours/ns, 9.428 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.36     | 105.36     | 105.36     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12842    | 0.12842    | 0.12842    |   0.0 |  0.12
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54956    | 0.54956    | 0.54956    |   0.0 |  0.52
Other   |            | 0.01956    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155689 ave 155689 max 155689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311378 ave 311378 max 311378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311378
Ave neighs/atom = 77.8445
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 = 333.13595402798, Press = -2.66782398840295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13839.509   -13839.509   -14014.401   -14014.401    338.34004    338.34004    47884.091    47884.091   -1269.8768   -1269.8768 
   28000   -13839.004   -13839.004   -14013.555   -14013.555    337.67927    337.67927    47847.821    47847.821    -206.8939    -206.8939 
Loop time of 102.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.466 hours/ns, 9.758 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.96     | 101.96     | 101.96     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11897    | 0.11897    | 0.11897    |   0.0 |  0.12
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36016    | 0.36016    | 0.36016    |   0.0 |  0.35
Other   |            | 0.0395     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155728 ave 155728 max 155728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311456 ave 311456 max 311456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311456
Ave neighs/atom = 77.864
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 = 333.176436270964, Press = -1.21204618830925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13839.004   -13839.004   -14013.555   -14013.555    337.67927    337.67927    47847.821    47847.821    -206.8939    -206.8939 
   29000   -13833.534   -13833.534   -14010.497   -14010.497    342.34734    342.34734    47841.002    47841.002   -79.482728   -79.482728 
Loop time of 101.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.851 ns/day, 28.199 hours/ns, 9.851 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.98     | 100.98     | 100.98     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058842   | 0.058842   | 0.058842   |   0.0 |  0.06
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41421    | 0.41421    | 0.41421    |   0.0 |  0.41
Other   |            | 0.05948    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155711 ave 155711 max 155711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311422 ave 311422 max 311422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311422
Ave neighs/atom = 77.8555
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 = 333.195730155688, Press = 0.353173769682718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13833.534   -13833.534   -14010.497   -14010.497    342.34734    342.34734    47841.002    47841.002   -79.482728   -79.482728 
   30000   -13842.649   -13842.649   -14013.765   -14013.765    331.03584    331.03584    47823.379    47823.379    449.25272    449.25272 
Loop time of 99.0849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.524 hours/ns, 10.092 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.449     | 98.449     | 98.449     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1381     | 0.1381     | 0.1381     |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47879    | 0.47879    | 0.47879    |   0.0 |  0.48
Other   |            | 0.01937    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155709 ave 155709 max 155709 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311418 ave 311418 max 311418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311418
Ave neighs/atom = 77.8545
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 = 333.213481648211, Press = 0.884139462381705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13842.649   -13842.649   -14013.765   -14013.765    331.03584    331.03584    47823.379    47823.379    449.25272    449.25272 
   31000   -13842.903   -13842.903   -14013.927   -14013.927    330.85905    330.85905    47834.349    47834.349    5.0367204    5.0367204 
Loop time of 98.6052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.876 ns/day, 27.390 hours/ns, 10.141 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.035     | 98.035     | 98.035     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078946   | 0.078946   | 0.078946   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47218    | 0.47218    | 0.47218    |   0.0 |  0.48
Other   |            | 0.01935    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155724 ave 155724 max 155724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311448 ave 311448 max 311448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311448
Ave neighs/atom = 77.862
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 = 333.24687834747, Press = 1.50099392482838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13842.903   -13842.903   -14013.927   -14013.927    330.85905    330.85905    47834.349    47834.349    5.0367204    5.0367204 
   32000   -13840.229   -13840.229    -14015.08    -14015.08    338.26098    338.26098    47879.881    47879.881   -1281.2018   -1281.2018 
Loop time of 97.2851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.024 hours/ns, 10.279 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.766     | 96.766     | 96.766     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058212   | 0.058212   | 0.058212   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44143    | 0.44143    | 0.44143    |   0.0 |  0.45
Other   |            | 0.0195     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155727 ave 155727 max 155727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311454 ave 311454 max 311454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311454
Ave neighs/atom = 77.8635
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 = 333.325446539574, Press = 1.3675164109872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13840.229   -13840.229    -14015.08    -14015.08    338.26098    338.26098    47879.881    47879.881   -1281.2018   -1281.2018 
   33000   -13840.737   -13840.737   -14015.797   -14015.797    338.66561    338.66561     47897.53     47897.53   -1752.0685   -1752.0685 
Loop time of 99.7063 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.696 hours/ns, 10.029 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.278     | 99.278     | 99.278     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039434   | 0.039434   | 0.039434   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3491     | 0.3491     | 0.3491     |   0.0 |  0.35
Other   |            | 0.03939    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155666 ave 155666 max 155666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311332 ave 311332 max 311332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311332
Ave neighs/atom = 77.833
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 = 333.285370352523, Press = -0.532236442894285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13840.737   -13840.737   -14015.797   -14015.797    338.66561    338.66561     47897.53     47897.53   -1752.0685   -1752.0685 
   34000   -13837.917   -13837.917   -14013.414   -14013.414    339.51031    339.51031    47877.736    47877.736   -1057.8987   -1057.8987 
Loop time of 93.8039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.921 ns/day, 26.057 hours/ns, 10.661 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.235     | 93.235     | 93.235     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1592     | 0.1592     | 0.1592     |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39029    | 0.39029    | 0.39029    |   0.0 |  0.42
Other   |            | 0.01932    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155691 ave 155691 max 155691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311382 ave 311382 max 311382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311382
Ave neighs/atom = 77.8455
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 = 333.299876275255, Press = -0.963770369645617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13837.917   -13837.917   -14013.414   -14013.414    339.51031    339.51031    47877.736    47877.736   -1057.8987   -1057.8987 
   35000   -13845.428   -13845.428   -14014.813   -14014.813    327.68648    327.68648    47845.574    47845.574   -223.49508   -223.49508 
Loop time of 94.0185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.919 ns/day, 26.116 hours/ns, 10.636 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.551     | 93.551     | 93.551     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088766   | 0.088766   | 0.088766   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35911    | 0.35911    | 0.35911    |   0.0 |  0.38
Other   |            | 0.01918    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155701 ave 155701 max 155701 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311402 ave 311402 max 311402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311402
Ave neighs/atom = 77.8505
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 = 333.280823902395, Press = -1.21220872125094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13845.428   -13845.428   -14014.813   -14014.813    327.68648    327.68648    47845.574    47845.574   -223.49508   -223.49508 
   36000   -13845.257   -13845.257   -14015.943   -14015.943    330.20219    330.20219     47835.34     47835.34    -48.83076    -48.83076 
Loop time of 93.8728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.920 ns/day, 26.076 hours/ns, 10.653 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.455     | 93.455     | 93.455     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038985   | 0.038985   | 0.038985   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33882    | 0.33882    | 0.33882    |   0.0 |  0.36
Other   |            | 0.03968    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155741 ave 155741 max 155741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311482 ave 311482 max 311482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311482
Ave neighs/atom = 77.8705
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 = 333.230949918587, Press = -1.43958663423643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13845.257   -13845.257   -14015.943   -14015.943    330.20219    330.20219     47835.34     47835.34    -48.83076    -48.83076 
   37000   -13838.853   -13838.853   -14012.213   -14012.213    335.37744    335.37744    47848.748    47848.748   -261.85121   -261.85121 
Loop time of 100.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.857 ns/day, 28.010 hours/ns, 9.917 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.29     | 100.29     | 100.29     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14047    | 0.14047    | 0.14047    |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32341    | 0.32341    | 0.32341    |   0.0 |  0.32
Other   |            | 0.07968    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155716 ave 155716 max 155716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311432 ave 311432 max 311432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311432
Ave neighs/atom = 77.858
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 = 333.186465422768, Press = -0.597201878091212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13838.853   -13838.853   -14012.213   -14012.213    335.37744    335.37744    47848.748    47848.748   -261.85121   -261.85121 
   38000   -13844.114   -13844.114   -14012.796   -14012.796    326.32547    326.32547    47868.851    47868.851   -1039.6371   -1039.6371 
Loop time of 100.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.863 ns/day, 27.815 hours/ns, 9.987 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.613     | 99.613     | 99.613     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079148   | 0.079148   | 0.079148   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3709     | 0.3709     | 0.3709     |   0.0 |  0.37
Other   |            | 0.06962    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155714 ave 155714 max 155714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311428 ave 311428 max 311428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311428
Ave neighs/atom = 77.857
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
47835.1863167296

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0