# 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 4.049999177455902*${_u_distance}
variable latticeconst_converted equal 4.049999177455902*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499991774559
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000367165 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*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' Al
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 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.0845246695    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0845246695*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0845246695 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 = 12 12 12
  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   -13281.144   -13281.144       -13412       -13412       253.15       253.15    66430.085    66430.085    2104.0143    2104.0143 
    1000   -13141.987   -13141.987   -13283.643   -13283.643    274.04344    274.04344    67208.131    67208.131    -719.1535    -719.1535 
Loop time of 195.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.200 hours/ns, 5.125 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.5      | 194.5      | 194.5      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13862    | 0.13862    | 0.13862    |   0.0 |  0.07
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.46613    | 0.46613    | 0.46613    |   0.0 |  0.24
Other   |            | 0.01993    |            |       |  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:    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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13141.987   -13141.987   -13283.643   -13283.643    274.04344    274.04344    67208.131    67208.131    -719.1535    -719.1535 
    2000   -13152.223   -13152.223   -13280.885   -13280.885    248.90515    248.90515    67181.236    67181.236   -510.10028   -510.10028 
Loop time of 204.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.794 hours/ns, 4.891 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.94     | 203.94     | 203.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078808   | 0.078808   | 0.078808   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37794    | 0.37794    | 0.37794    |   0.0 |  0.18
Other   |            | 0.05961    |            |       |  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:    161661 ave 161661 max 161661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323322 ave 323322 max 323322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323322
Ave neighs/atom = 80.8305
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13152.223   -13152.223   -13280.885   -13280.885    248.90515    248.90515    67181.236    67181.236   -510.10028   -510.10028 
    3000   -13146.553   -13146.553   -13279.116   -13279.116    256.45056    256.45056    67126.941    67126.941    261.30471    261.30471 
Loop time of 201.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.892 hours/ns, 4.970 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.55     | 200.55     | 200.55     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13946    | 0.13946    | 0.13946    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45804    | 0.45804    | 0.45804    |   0.0 |  0.23
Other   |            | 0.05996    |            |       |  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:    161623 ave 161623 max 161623 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323246 ave 323246 max 323246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323246
Ave neighs/atom = 80.8115
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13146.553   -13146.553   -13279.116   -13279.116    256.45056    256.45056    67126.941    67126.941    261.30471    261.30471 
    4000   -13148.988   -13148.988   -13282.982   -13282.982    259.22074    259.22074    67136.744    67136.744    6.8408406    6.8408406 
Loop time of 212.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.064 hours/ns, 4.703 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    | 212.09     | 212.09     | 212.09     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38371    | 0.38371    | 0.38371    |   0.0 |  0.18
Other   |            | 0.03984    |            |       |  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:    161655 ave 161655 max 161655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323310 ave 323310 max 323310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323310
Ave neighs/atom = 80.8275
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) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13148.988   -13148.988   -13282.982   -13282.982    259.22074    259.22074    67136.744    67136.744    6.8408406    6.8408406 
    5000    -13149.61    -13149.61   -13280.066   -13280.066    252.37756    252.37756     67175.99     67175.99   -392.19142   -392.19142 
Loop time of 219.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.109 hours/ns, 4.546 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    | 219.2      | 219.2      | 219.2      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19922    | 0.19922    | 0.19922    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55667    | 0.55667    | 0.55667    |   0.0 |  0.25
Other   |            | 0.04003    |            |       |  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:    161756 ave 161756 max 161756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323512 ave 323512 max 323512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323512
Ave neighs/atom = 80.878
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 = 254.341572847492, Press = 152.899724081513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13149.61    -13149.61   -13280.066   -13280.066    252.37756    252.37756     67175.99     67175.99   -392.19142   -392.19142 
    6000   -13146.493   -13146.493   -13275.066   -13275.066    248.73342    248.73342    67149.082    67149.082    116.75537    116.75537 
Loop time of 213.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.413 hours/ns, 4.675 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.41     | 213.41     | 213.41     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11911    | 0.11911    | 0.11911    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34193    | 0.34193    | 0.34193    |   0.0 |  0.16
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:    161680 ave 161680 max 161680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323360 ave 323360 max 323360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323360
Ave neighs/atom = 80.84
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 = 252.598498690719, Press = -15.0449800013203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13146.493   -13146.493   -13275.066   -13275.066    248.73342    248.73342    67149.082    67149.082    116.75537    116.75537 
    7000   -13151.395   -13151.395   -13280.774   -13280.774    250.29306    250.29306    67043.737    67043.737    1076.1613    1076.1613 
Loop time of 207.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.649 hours/ns, 4.818 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.92     | 206.92     | 206.92     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09365    | 0.09365    | 0.09365    |   0.0 |  0.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.43808    | 0.43808    | 0.43808    |   0.0 |  0.21
Other   |            | 0.07992    |            |       |  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:    161797 ave 161797 max 161797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323594 ave 323594 max 323594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323594
Ave neighs/atom = 80.8985
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 = 253.051922984366, Press = 13.3582463775853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13151.395   -13151.395   -13280.774   -13280.774    250.29306    250.29306    67043.737    67043.737    1076.1613    1076.1613 
    8000   -13146.964   -13146.964   -13279.842   -13279.842    257.06221    257.06221     67224.03     67224.03   -893.20355   -893.20355 
Loop time of 207.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.749 hours/ns, 4.810 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.3      | 207.3      | 207.3      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13975    | 0.13975    | 0.13975    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41675    | 0.41675    | 0.41675    |   0.0 |  0.20
Other   |            | 0.04012    |            |       |  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:    161873 ave 161873 max 161873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323746 ave 323746 max 323746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323746
Ave neighs/atom = 80.9365
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 = 253.084489788655, Press = 9.59729236971495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13146.964   -13146.964   -13279.842   -13279.842    257.06221    257.06221     67224.03     67224.03   -893.20355   -893.20355 
    9000   -13146.656   -13146.656   -13279.082   -13279.082    256.18825    256.18825    67160.773    67160.773   -147.05245   -147.05245 
Loop time of 203.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.510 hours/ns, 4.916 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.78     | 202.78     | 202.78     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13923    | 0.13923    | 0.13923    |   0.0 |  0.07
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.45703    | 0.45703    | 0.45703    |   0.0 |  0.22
Other   |            | 0.06007    |            |       |  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:    161501 ave 161501 max 161501 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323002 ave 323002 max 323002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323002
Ave neighs/atom = 80.7505
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 = 253.021019295059, Press = -0.471051993076326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13146.656   -13146.656   -13279.082   -13279.082    256.18825    256.18825    67160.773    67160.773   -147.05245   -147.05245 
   10000   -13150.613   -13150.613   -13280.634   -13280.634    251.53592    251.53592    67127.496    67127.496    134.14432    134.14432 
Loop time of 209.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.090 hours/ns, 4.782 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.5      | 208.5      | 208.5      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17432    | 0.17432    | 0.17432    |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43394    | 0.43394    | 0.43394    |   0.0 |  0.21
Other   |            | 0.0201     |            |       |  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:    161818 ave 161818 max 161818 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323636 ave 323636 max 323636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323636
Ave neighs/atom = 80.909
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 = 253.333749604891, Press = 2.08983916026855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13150.613   -13150.613   -13280.634   -13280.634    251.53592    251.53592    67127.496    67127.496    134.14432    134.14432 
   11000   -13148.508   -13148.508   -13277.568   -13277.568    249.67585    249.67585    67151.745    67151.745   -38.733322   -38.733322 
Loop time of 196.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.662 hours/ns, 5.082 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.22     | 196.22     | 196.22     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099155   | 0.099155   | 0.099155   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40348    | 0.40348    | 0.40348    |   0.0 |  0.21
Other   |            | 0.05992    |            |       |  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:    161738 ave 161738 max 161738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323476 ave 323476 max 323476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323476
Ave neighs/atom = 80.869
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 = 253.24111856667, Press = 1.64202862390787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13148.508   -13148.508   -13277.568   -13277.568    249.67585    249.67585    67151.745    67151.745   -38.733322   -38.733322 
   12000   -13150.525   -13150.525   -13280.298   -13280.298    251.05444    251.05444    67133.416    67133.416    86.194673    86.194673 
Loop time of 190.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.031 hours/ns, 5.238 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.37     | 190.37     | 190.37     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1103     | 0.1103     | 0.1103     |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36435    | 0.36435    | 0.36435    |   0.0 |  0.19
Other   |            | 0.07014    |            |       |  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:    161637 ave 161637 max 161637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323274 ave 323274 max 323274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323274
Ave neighs/atom = 80.8185
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 = 253.239077856076, Press = 0.508348550681114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13150.525   -13150.525   -13280.298   -13280.298    251.05444    251.05444    67133.416    67133.416    86.194673    86.194673 
   13000   -13147.055   -13147.055   -13278.398   -13278.398    254.09128    254.09128    67141.012    67141.012    120.71389    120.71389 
Loop time of 190.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.950 hours/ns, 5.246 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    | 190.06     | 190.06     | 190.06     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13945    | 0.13945    | 0.13945    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36189    | 0.36189    | 0.36189    |   0.0 |  0.19
Other   |            | 0.05781    |            |       |  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:    161698 ave 161698 max 161698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323396 ave 323396 max 323396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323396
Ave neighs/atom = 80.849
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 = 253.323622717035, Press = 2.37312041715806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13147.055   -13147.055   -13278.398   -13278.398    254.09128    254.09128    67141.012    67141.012    120.71389    120.71389 
   14000   -13150.075   -13150.075   -13281.005   -13281.005    253.29308    253.29308    67193.945    67193.945   -655.16884   -655.16884 
Loop time of 194.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.105 hours/ns, 5.134 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.3      | 194.3      | 194.3      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1186     | 0.1186     | 0.1186     |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2615     | 0.2615     | 0.2615     |   0.0 |  0.13
Other   |            | 0.1002     |            |       |  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:    161710 ave 161710 max 161710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323420 ave 323420 max 323420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323420
Ave neighs/atom = 80.855
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 = 253.401070454861, Press = 0.477388344417302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13150.075   -13150.075   -13281.005   -13281.005    253.29308    253.29308    67193.945    67193.945   -655.16884   -655.16884 
   15000   -13146.915   -13146.915   -13280.072   -13280.072    257.60153    257.60153    67109.312    67109.312    420.09946    420.09946 
Loop time of 189.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.637 hours/ns, 5.277 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    | 188.84     | 188.84     | 188.84     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07877    | 0.07877    | 0.07877    |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49115    | 0.49115    | 0.49115    |   0.0 |  0.26
Other   |            | 0.07989    |            |       |  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:    161626 ave 161626 max 161626 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323252 ave 323252 max 323252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323252
Ave neighs/atom = 80.813
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 = 253.503016784126, Press = -1.74102693929463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13146.915   -13146.915   -13280.072   -13280.072    257.60153    257.60153    67109.312    67109.312    420.09946    420.09946 
   16000   -13148.475   -13148.475   -13278.506   -13278.506    251.55367    251.55367    67074.918    67074.918    842.97946    842.97946 
Loop time of 174.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.427 hours/ns, 5.736 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.84     | 173.84     | 173.84     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079499   | 0.079499   | 0.079499   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40211    | 0.40211    | 0.40211    |   0.0 |  0.23
Other   |            | 0.01999    |            |       |  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:    161769 ave 161769 max 161769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323538 ave 323538 max 323538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323538
Ave neighs/atom = 80.8845
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 = 253.468885647406, Press = 3.75517119624399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13148.475   -13148.475   -13278.506   -13278.506    251.55367    251.55367    67074.918    67074.918    842.97946    842.97946 
   17000   -13153.799   -13153.799   -13281.621   -13281.621    247.28195    247.28195    67224.211    67224.211   -1064.9263   -1064.9263 
Loop time of 161.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.533 ns/day, 44.996 hours/ns, 6.173 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.57     | 161.57     | 161.57     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088765   | 0.088765   | 0.088765   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28861    | 0.28861    | 0.28861    |   0.0 |  0.18
Other   |            | 0.03988    |            |       |  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:    161883 ave 161883 max 161883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323766 ave 323766 max 323766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323766
Ave neighs/atom = 80.9415
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 = 253.418081424599, Press = 1.05864032500586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13153.799   -13153.799   -13281.621   -13281.621    247.28195    247.28195    67224.211    67224.211   -1064.9263   -1064.9263 
   18000   -13148.105   -13148.105   -13279.644   -13279.644    254.47135    254.47135    67131.751    67131.751    149.30896    149.30896 
Loop time of 167.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.541 hours/ns, 5.968 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.12     | 167.12     | 167.12     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070764   | 0.070764   | 0.070764   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3216     | 0.3216     | 0.3216     |   0.0 |  0.19
Other   |            | 0.03972    |            |       |  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:    161549 ave 161549 max 161549 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323098 ave 323098 max 323098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323098
Ave neighs/atom = 80.7745
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 = 253.271462232009, Press = -0.466146276248113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13148.105   -13148.105   -13279.644   -13279.644    254.47135    254.47135    67131.751    67131.751    149.30896    149.30896 
   19000    -13149.71    -13149.71   -13278.106   -13278.106    248.39061    248.39061    67120.083    67120.083    283.64484    283.64484 
Loop time of 163.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.529 ns/day, 45.406 hours/ns, 6.118 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.96     | 162.96     | 162.96     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079299   | 0.079299   | 0.079299   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35761    | 0.35761    | 0.35761    |   0.0 |  0.22
Other   |            | 0.0599     |            |       |  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:    161741 ave 161741 max 161741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323482 ave 323482 max 323482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323482
Ave neighs/atom = 80.8705
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 = 253.251391216835, Press = 1.18533132572657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13149.71    -13149.71   -13278.106   -13278.106    248.39061    248.39061    67120.083    67120.083    283.64484    283.64484 
   20000   -13147.416   -13147.416   -13278.639   -13278.639    253.85831    253.85831    67181.246    67181.246   -363.01184   -363.01184 
Loop time of 157.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.550 ns/day, 43.623 hours/ns, 6.368 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.61     | 156.61     | 156.61     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088867   | 0.088867   | 0.088867   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24075    | 0.24075    | 0.24075    |   0.0 |  0.15
Other   |            | 0.09966    |            |       |  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:    161728 ave 161728 max 161728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323456 ave 323456 max 323456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323456
Ave neighs/atom = 80.864
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 = 253.273600346262, Press = 0.777353846106583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13147.416   -13147.416   -13278.639   -13278.639    253.85831    253.85831    67181.246    67181.246   -363.01184   -363.01184 
   21000    -13147.41    -13147.41   -13280.579   -13280.579    257.62309    257.62309    67133.559    67133.559    123.16037    123.16037 
Loop time of 152.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.274 hours/ns, 6.571 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.83     | 151.83     | 151.83     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059206   | 0.059206   | 0.059206   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26078    | 0.26078    | 0.26078    |   0.0 |  0.17
Other   |            | 0.03977    |            |       |  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:    161739 ave 161739 max 161739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323478 ave 323478 max 323478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323478
Ave neighs/atom = 80.8695
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 = 253.283160361105, Press = -1.01865617479421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13147.41    -13147.41   -13280.579   -13280.579    257.62309    257.62309    67133.559    67133.559    123.16037    123.16037 
   22000   -13152.834   -13152.834   -13283.166   -13283.166    252.13676    252.13676    67043.933    67043.933    989.67413    989.67413 
Loop time of 152.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.567 ns/day, 42.364 hours/ns, 6.557 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.07     | 152.07     | 152.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082337   | 0.082337   | 0.082337   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34093    | 0.34093    | 0.34093    |   0.0 |  0.22
Other   |            | 0.01971    |            |       |  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:    161704 ave 161704 max 161704 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323408 ave 323408 max 323408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323408
Ave neighs/atom = 80.852
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 = 253.217246818466, Press = 2.22953649744035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13152.834   -13152.834   -13283.166   -13283.166    252.13676    252.13676    67043.933    67043.933    989.67413    989.67413 
   23000   -13147.524   -13147.524   -13277.859   -13277.859     252.1413     252.1413    67231.496    67231.496   -922.31527   -922.31527 
Loop time of 180.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.080 hours/ns, 5.547 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.72     | 179.72     | 179.72     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098723   | 0.098723   | 0.098723   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40996    | 0.40996    | 0.40996    |   0.0 |  0.23
Other   |            | 0.05941    |            |       |  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:    161904 ave 161904 max 161904 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323808 ave 323808 max 323808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323808
Ave neighs/atom = 80.952
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 = 253.169714760052, Press = 1.02434230425789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13147.524   -13147.524   -13277.859   -13277.859     252.1413     252.1413    67231.496    67231.496   -922.31527   -922.31527 
   24000     -13151.4     -13151.4   -13281.277   -13281.277    251.25588    251.25588    67133.605    67133.605    37.647729    37.647729 
Loop time of 209.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.063 hours/ns, 4.784 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    | 208.39     | 208.39     | 208.39     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17903    | 0.17903    | 0.17903    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42043    | 0.42043    | 0.42043    |   0.0 |  0.20
Other   |            | 0.03959    |            |       |  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:    161647 ave 161647 max 161647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323294 ave 323294 max 323294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323294
Ave neighs/atom = 80.8235
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 = 253.096795763715, Press = -0.669450014187588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000     -13151.4     -13151.4   -13281.277   -13281.277    251.25588    251.25588    67133.605    67133.605    37.647729    37.647729 
   25000   -13147.946   -13147.946   -13277.986   -13277.986    251.57109    251.57109    67092.318    67092.318    672.30933    672.30933 
Loop time of 205.349 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.041 hours/ns, 4.870 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.78     | 204.78     | 204.78     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11818    | 0.11818    | 0.11818    |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40939    | 0.40939    | 0.40939    |   0.0 |  0.20
Other   |            | 0.03942    |            |       |  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:    161773 ave 161773 max 161773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323546 ave 323546 max 323546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323546
Ave neighs/atom = 80.8865
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 = 253.036719554165, Press = 0.883500882620982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13147.946   -13147.946   -13277.986   -13277.986    251.57109    251.57109    67092.318    67092.318    672.30933    672.30933 
   26000   -13148.836   -13148.836   -13280.626   -13280.626    254.95821    254.95821    67169.486    67169.486   -345.99045   -345.99045 
Loop time of 186.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.938 hours/ns, 5.348 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.53     | 186.53     | 186.53     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0581     | 0.0581     | 0.0581     |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35093    | 0.35093    | 0.35093    |   0.0 |  0.19
Other   |            | 0.03944    |            |       |  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:    161774 ave 161774 max 161774 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323548 ave 323548 max 323548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323548
Ave neighs/atom = 80.887
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 = 253.020148726612, Press = 0.820850213098486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13148.836   -13148.836   -13280.626   -13280.626    254.95821    254.95821    67169.486    67169.486   -345.99045   -345.99045 
   27000   -13153.282   -13153.282   -13282.796   -13282.796    250.55406    250.55406    67129.543    67129.543   -3.0092822   -3.0092822 
Loop time of 177.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.178 hours/ns, 5.648 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.46     | 176.46     | 176.46     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098243   | 0.098243   | 0.098243   |   0.0 |  0.06
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42415    | 0.42415    | 0.42415    |   0.0 |  0.24
Other   |            | 0.05908    |            |       |  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:    161694 ave 161694 max 161694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  323388 ave 323388 max 323388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323388
Ave neighs/atom = 80.847
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
67143.7114447101

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0