# 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 3.620000004768371*${_u_distance}
variable latticeconst_converted equal 3.620000004768371*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000000476837
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 = 0.000471115 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_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Cu
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29
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 47437.9281874599    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9281874599*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9281874599 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47437.928    47437.928    2946.3734    2946.3734 
    1000   -13887.551   -13887.551   -14016.508   -14016.508    249.47652    249.47652    47990.883    47990.883    1306.7948    1306.7948 
Loop time of 261.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.567 hours/ns, 3.828 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.49     | 260.49     | 260.49     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19928    | 0.19928    | 0.19928    |   0.0 |  0.08
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.48543    | 0.48543    | 0.48543    |   0.0 |  0.19
Other   |            | 0.06072    |            |       |  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:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13887.551   -13887.551   -14016.508   -14016.508    249.47652    249.47652    47990.883    47990.883    1306.7948    1306.7948 
    2000   -13898.297   -13898.297   -14027.124   -14027.124     249.2244     249.2244    47984.591    47984.591    446.76757    446.76757 
Loop time of 266.274 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 73.965 hours/ns, 3.756 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    | 265.69     | 265.69     | 265.69     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089123   | 0.089123   | 0.089123   |   0.0 |  0.03
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.43613    | 0.43613    | 0.43613    |   0.0 |  0.16
Other   |            | 0.0599     |            |       |  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:    265307 ave 265307 max 265307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  530614 ave 530614 max 530614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530614
Ave neighs/atom = 132.654
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13898.297   -13898.297   -14027.124   -14027.124     249.2244     249.2244    47984.591    47984.591    446.76757    446.76757 
    3000   -13893.836   -13893.836   -14026.604   -14026.604    256.84808    256.84808     48026.43     48026.43   -673.15111   -673.15111 
Loop time of 262.174 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.826 hours/ns, 3.814 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.71     | 261.71     | 261.71     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099086   | 0.099086   | 0.099086   |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.34721    | 0.34721    | 0.34721    |   0.0 |  0.13
Other   |            | 0.01988    |            |       |  0.01

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:    265976 ave 265976 max 265976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531952 ave 531952 max 531952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531952
Ave neighs/atom = 132.988
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13893.836   -13893.836   -14026.604   -14026.604    256.84808    256.84808     48026.43     48026.43   -673.15111   -673.15111 
    4000   -13897.236   -13897.236   -14027.658   -14027.658    252.31051    252.31051    47991.845    47991.845    253.79617    253.79617 
Loop time of 263.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.118 hours/ns, 3.799 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    | 262.74     | 262.74     | 262.74     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058617   | 0.058617   | 0.058617   |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40532    | 0.40532    | 0.40532    |   0.0 |  0.15
Other   |            | 0.01981    |            |       |  0.01

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:    265659 ave 265659 max 265659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531318 ave 531318 max 531318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531318
Ave neighs/atom = 132.829
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13897.236   -13897.236   -14027.658   -14027.658    252.31051    252.31051    47991.845    47991.845    253.79617    253.79617 
    5000   -13892.413   -13892.413   -14027.222   -14027.222    260.79643    260.79643     48032.08     48032.08   -724.79873   -724.79873 
Loop time of 259.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.957 hours/ns, 3.860 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.43     | 258.43     | 258.43     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079616   | 0.079616   | 0.079616   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41982    | 0.41982    | 0.41982    |   0.0 |  0.16
Other   |            | 0.1202     |            |       |  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:    265985 ave 265985 max 265985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531970 ave 531970 max 531970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531970
Ave neighs/atom = 132.993
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 = 255.778307662337, Press = -397.350797725595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13892.413   -13892.413   -14027.222   -14027.222    260.79643    260.79643     48032.08     48032.08   -724.79873   -724.79873 
    6000   -13898.589   -13898.589   -14029.255   -14029.255    252.78065    252.78065    48051.494    48051.494   -1526.3624   -1526.3624 
Loop time of 257.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.506 hours/ns, 3.885 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    | 256.73     | 256.73     | 256.73     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22225    | 0.22225    | 0.22225    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43469    | 0.43469    | 0.43469    |   0.0 |  0.17
Other   |            | 0.04013    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265835 ave 265835 max 265835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531670 ave 531670 max 531670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531670
Ave neighs/atom = 132.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.15903663916, Press = -21.6055743144764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13898.589   -13898.589   -14029.255   -14029.255    252.78065    252.78065    48051.494    48051.494   -1526.3624   -1526.3624 
    7000   -13892.729   -13892.729   -14023.472   -14023.472    252.93247    252.93247    48053.942    48053.942   -1108.2765   -1108.2765 
Loop time of 258.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.929 hours/ns, 3.862 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.33     | 258.33     | 258.33     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15952    | 0.15952    | 0.15952    |   0.0 |  0.06
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41161    | 0.41161    | 0.41161    |   0.0 |  0.16
Other   |            | 0.03992    |            |       |  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:    265921 ave 265921 max 265921 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531842 ave 531842 max 531842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531842
Ave neighs/atom = 132.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19865020811, Press = 7.97140872222963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13892.729   -13892.729   -14023.472   -14023.472    252.93247    252.93247    48053.942    48053.942   -1108.2765   -1108.2765 
    8000   -13895.429   -13895.429   -14027.726   -14027.726    255.93768    255.93768    48009.735    48009.735   -234.60464   -234.60464 
Loop time of 258.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.889 hours/ns, 3.864 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.2      | 258.2      | 258.2      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13928    | 0.13928    | 0.13928    |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42145    | 0.42145    | 0.42145    |   0.0 |  0.16
Other   |            | 0.03992    |            |       |  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:    265583 ave 265583 max 265583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531166 ave 531166 max 531166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531166
Ave neighs/atom = 132.792
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.175339744022, Press = 15.0313705928105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13895.429   -13895.429   -14027.726   -14027.726    255.93768    255.93768    48009.735    48009.735   -234.60464   -234.60464 
    9000   -13892.321   -13892.321    -14025.74    -14025.74     258.1097     258.1097    47989.811    47989.811    537.77723    537.77723 
Loop time of 259.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.202 hours/ns, 3.847 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.35     | 259.35     | 259.35     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099071   | 0.099071   | 0.099071   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40083    | 0.40083    | 0.40083    |   0.0 |  0.15
Other   |            | 0.07989    |            |       |  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:    265915 ave 265915 max 265915 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531830 ave 531830 max 531830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531830
Ave neighs/atom = 132.958
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.081509163114, Press = 6.42144088288091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13892.321   -13892.321    -14025.74    -14025.74     258.1097     258.1097    47989.811    47989.811    537.77723    537.77723 
   10000   -13896.192   -13896.192   -14028.287   -14028.287    255.54776    255.54776    47970.226    47970.226    800.14548    800.14548 
Loop time of 258.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.670 hours/ns, 3.876 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    | 257.42     | 257.42     | 257.42     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079554   | 0.079554   | 0.079554   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48127    | 0.48127    | 0.48127    |   0.0 |  0.19
Other   |            | 0.02989    |            |       |  0.01

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:    265826 ave 265826 max 265826 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531652 ave 531652 max 531652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531652
Ave neighs/atom = 132.913
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.156415417119, Press = 1.05027414201046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13896.192   -13896.192   -14028.287   -14028.287    255.54776    255.54776    47970.226    47970.226    800.14548    800.14548 
   11000   -13892.993   -13892.993   -14025.164   -14025.164    255.69419    255.69419    47993.318    47993.318    486.99818    486.99818 
Loop time of 274.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.315 ns/day, 76.143 hours/ns, 3.648 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.49     | 273.49     | 273.49     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44326    | 0.44326    | 0.44326    |   0.0 |  0.16
Other   |            | 0.06001    |            |       |  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:    265988 ave 265988 max 265988 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531976 ave 531976 max 531976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531976
Ave neighs/atom = 132.994
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.333952052853, Press = -2.91856644396367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13892.993   -13892.993   -14025.164   -14025.164    255.69419    255.69419    47993.318    47993.318    486.99818    486.99818 
   12000   -13900.734   -13900.734    -14030.36    -14030.36    250.76948    250.76948    47983.426    47983.426     205.0626     205.0626 
Loop time of 289.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.298 ns/day, 80.436 hours/ns, 3.453 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 288.94     | 288.94     | 288.94     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19056    | 0.19056    | 0.19056    |   0.0 |  0.07
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41892    | 0.41892    | 0.41892    |   0.0 |  0.14
Other   |            | 0.01986    |            |       |  0.01

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:    265862 ave 265862 max 265862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531724 ave 531724 max 531724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531724
Ave neighs/atom = 132.931
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.167986166048, Press = -3.49294970552954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13900.734   -13900.734    -14030.36    -14030.36    250.76948    250.76948    47983.426    47983.426     205.0626     205.0626 
   13000   -13893.414   -13893.414   -14023.067   -14023.067    250.82184    250.82184    47993.704    47993.704    740.45455    740.45455 
Loop time of 317.147 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.272 ns/day, 88.096 hours/ns, 3.153 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.63     | 316.63     | 316.63     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078986   | 0.078986   | 0.078986   |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37868    | 0.37868    | 0.37868    |   0.0 |  0.12
Other   |            | 0.05982    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    266125 ave 266125 max 266125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532250 ave 532250 max 532250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532250
Ave neighs/atom = 133.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.091675507583, Press = -4.49388299310636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13893.414   -13893.414   -14023.067   -14023.067    250.82184    250.82184    47993.704    47993.704    740.45455    740.45455 
   14000   -13897.254   -13897.254   -14029.244   -14029.244    255.34347    255.34347    48000.242    48000.242   -64.732905   -64.732905 
Loop time of 323.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.267 ns/day, 89.913 hours/ns, 3.089 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 322.91     | 322.91     | 322.91     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079273   | 0.079273   | 0.079273   |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.64217    | 0.64217    | 0.64217    |   0.0 |  0.20
Other   |            | 0.05759    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265812 ave 265812 max 265812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531624 ave 531624 max 531624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531624
Ave neighs/atom = 132.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.238284716231, Press = -8.35013111238396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13897.254   -13897.254   -14029.244   -14029.244    255.34347    255.34347    48000.242    48000.242   -64.732905   -64.732905 
   15000   -13895.231   -13895.231     -14027.1     -14027.1    255.10839    255.10839    48035.825    48035.825   -905.91649   -905.91649 
Loop time of 304.799 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.283 ns/day, 84.666 hours/ns, 3.281 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    | 304.09     | 304.09     | 304.09     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089958   | 0.089958   | 0.089958   |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52248    | 0.52248    | 0.52248    |   0.0 |  0.17
Other   |            | 0.1002     |            |       |  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:    266018 ave 266018 max 266018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  532036 ave 532036 max 532036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532036
Ave neighs/atom = 133.009
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.302771756738, Press = -5.77689208006809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13895.231   -13895.231     -14027.1     -14027.1    255.10839    255.10839    48035.825    48035.825   -905.91649   -905.91649 
   16000    -13896.92    -13896.92   -14026.986   -14026.986    251.62152    251.62152    48019.673    48019.673    -421.0932    -421.0932 
Loop time of 319.9 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.270 ns/day, 88.861 hours/ns, 3.126 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 319.33     | 319.33     | 319.33     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079474   | 0.079474   | 0.079474   |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43394    | 0.43394    | 0.43394    |   0.0 |  0.14
Other   |            | 0.06019    |            |       |  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:    265836 ave 265836 max 265836 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531672 ave 531672 max 531672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531672
Ave neighs/atom = 132.918
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.157571144531, Press = -1.95426752811956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13896.92    -13896.92   -14026.986   -14026.986    251.62152    251.62152    48019.673    48019.673    -421.0932    -421.0932 
   17000   -13897.539   -13897.539   -14024.706   -14024.706    246.01354    246.01354    48023.808    48023.808   -402.28623   -402.28623 
Loop time of 306.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.282 ns/day, 85.211 hours/ns, 3.260 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 306.2      | 306.2      | 306.2      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099299   | 0.099299   | 0.099299   |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44146    | 0.44146    | 0.44146    |   0.0 |  0.14
Other   |            | 0.01974    |            |       |  0.01

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:    265979 ave 265979 max 265979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531958 ave 531958 max 531958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531958
Ave neighs/atom = 132.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098848208207, Press = -1.26284061616033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13897.539   -13897.539   -14024.706   -14024.706    246.01354    246.01354    48023.808    48023.808   -402.28623   -402.28623 
   18000   -13894.126   -13894.126   -14024.058   -14024.058    251.36109    251.36109    48062.525    48062.525   -1309.2718   -1309.2718 
Loop time of 296.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.291 ns/day, 82.431 hours/ns, 3.370 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    | 296.22     | 296.22     | 296.22     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16951    | 0.16951    | 0.16951    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34156    | 0.34156    | 0.34156    |   0.0 |  0.12
Other   |            | 0.01987    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    265679 ave 265679 max 265679 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531358 ave 531358 max 531358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531358
Ave neighs/atom = 132.839
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.98304280679, Press = 0.338258093216003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13894.126   -13894.126   -14024.058   -14024.058    251.36109    251.36109    48062.525    48062.525   -1309.2718   -1309.2718 
   19000    -13894.06    -13894.06    -14026.86    -14026.86    256.91164    256.91164    48061.528    48061.528   -1475.8767   -1475.8767 
Loop time of 297.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.290 ns/day, 82.753 hours/ns, 3.357 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    | 297.3      | 297.3      | 297.3      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13932    | 0.13932    | 0.13932    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41017    | 0.41017    | 0.41017    |   0.0 |  0.14
Other   |            | 0.06002    |            |       |  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:    265734 ave 265734 max 265734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531468 ave 531468 max 531468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531468
Ave neighs/atom = 132.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.955857662245, Press = 4.79351654164013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13894.06    -13894.06    -14026.86    -14026.86    256.91164    256.91164    48061.528    48061.528   -1475.8767   -1475.8767 
   20000   -13891.901   -13891.901   -14024.109   -14024.109    255.76421    255.76421    48002.415    48002.415    335.89315    335.89315 
Loop time of 295.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.293 ns/day, 82.051 hours/ns, 3.385 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    | 294.85     | 294.85     | 294.85     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058887   | 0.058887   | 0.058887   |   0.0 |  0.02
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.41136    | 0.41136    | 0.41136    |   0.0 |  0.14
Other   |            | 0.05989    |            |       |  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:    265879 ave 265879 max 265879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531758 ave 531758 max 531758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531758
Ave neighs/atom = 132.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.97981656754, Press = 2.70851837930764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13891.901   -13891.901   -14024.109   -14024.109    255.76421    255.76421    48002.415    48002.415    335.89315    335.89315 
   21000   -13896.876   -13896.876   -14024.931   -14024.931    247.73134    247.73134    47956.692    47956.692    1461.1207    1461.1207 
Loop time of 276.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 76.835 hours/ns, 3.615 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.02     | 276.02     | 276.02     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058814   | 0.058814   | 0.058814   |   0.0 |  0.02
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48922    | 0.48922    | 0.48922    |   0.0 |  0.18
Other   |            | 0.03974    |            |       |  0.01

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:    265796 ave 265796 max 265796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531592 ave 531592 max 531592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531592
Ave neighs/atom = 132.898
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.083184326704, Press = 1.06194056457332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13896.876   -13896.876   -14024.931   -14024.931    247.73134    247.73134    47956.692    47956.692    1461.1207    1461.1207 
   22000   -13893.867   -13893.867   -14024.316   -14024.316    252.36161    252.36161    47969.151    47969.151    1231.0269    1231.0269 
Loop time of 263.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.242 hours/ns, 3.793 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.12     | 263.12     | 263.12     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10859    | 0.10859    | 0.10859    |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40021    | 0.40021    | 0.40021    |   0.0 |  0.15
Other   |            | 0.03964    |            |       |  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:    265961 ave 265961 max 265961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531922 ave 531922 max 531922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531922
Ave neighs/atom = 132.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48006.4431418281

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0