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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000500917 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_521856783904_000-files/b'library.meam' Cu ./SM_521856783904_000-files/b'Cu.meam' Cu
Reading potential file ./SM_521856783904_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_521856783904_000-files/b'Cu.meam' with DATE: 2007-06-11
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47437.927    47437.927    3644.7211    3644.7211 
    1000   -13864.497   -13864.497   -14024.313   -14024.313    309.17421    309.17421    47810.724    47810.724     807.7078     807.7078 
Loop time of 111.072 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.853 hours/ns, 9.003 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    | 110.49     | 110.49     | 110.49     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10896    | 0.10896    | 0.10896    |   0.0 |  0.10
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.43869    | 0.43869    | 0.43869    |   0.0 |  0.39
Other   |            | 0.03326    |            |       |  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:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13864.497   -13864.497   -14024.313   -14024.313    309.17421    309.17421    47810.724    47810.724     807.7078     807.7078 
    2000   -13854.345   -13854.345   -14018.645   -14018.645    317.84968    317.84968    47874.622    47874.622   -1263.5392   -1263.5392 
Loop time of 109.989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.552 hours/ns, 9.092 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.52     | 109.52     | 109.52     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08964    | 0.08964    | 0.08964    |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35878    | 0.35878    | 0.35878    |   0.0 |  0.33
Other   |            | 0.01992    |            |       |  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:    155776 ave 155776 max 155776 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311552 ave 311552 max 311552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311552
Ave neighs/atom = 77.888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13854.345   -13854.345   -14018.645   -14018.645    317.84968    317.84968    47874.622    47874.622   -1263.5392   -1263.5392 
    3000   -13857.356   -13857.356   -14018.931   -14018.931    312.57734    312.57734    47791.865    47791.865    936.72461    936.72461 
Loop time of 105.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.821 ns/day, 29.227 hours/ns, 9.504 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    | 104.5      | 104.5      | 104.5      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13935    | 0.13935    | 0.13935    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52137    | 0.52137    | 0.52137    |   0.0 |  0.50
Other   |            | 0.05985    |            |       |  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:    155699 ave 155699 max 155699 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311398 ave 311398 max 311398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311398
Ave neighs/atom = 77.8495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13857.356   -13857.356   -14018.931   -14018.931    312.57734    312.57734    47791.865    47791.865    936.72461    936.72461 
    4000   -13862.481   -13862.481   -14021.891   -14021.891    308.38935    308.38935    47818.043    47818.043    220.56288    220.56288 
Loop time of 120.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.384 hours/ns, 8.321 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.48     | 119.48     | 119.48     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18375    | 0.18375    | 0.18375    |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.47601    | 0.47601    | 0.47601    |   0.0 |  0.40
Other   |            | 0.03962    |            |       |  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:    155747 ave 155747 max 155747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311494 ave 311494 max 311494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311494
Ave neighs/atom = 77.8735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13862.481   -13862.481   -14021.891   -14021.891    308.38935    308.38935    47818.043    47818.043    220.56288    220.56288 
    5000    -13857.15    -13857.15   -14020.537   -14020.537    316.08298    316.08298    47850.703    47850.703   -749.44998   -749.44998 
Loop time of 124.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.471 hours/ns, 8.058 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.42     | 123.42     | 123.42     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11933    | 0.11933    | 0.11933    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51609    | 0.51609    | 0.51609    |   0.0 |  0.42
Other   |            | 0.03962    |            |       |  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:    155759 ave 155759 max 155759 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311518 ave 311518 max 311518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311518
Ave neighs/atom = 77.8795
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 = 315.566731273472, Press = -197.764008552988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13857.15    -13857.15   -14020.537   -14020.537    316.08298    316.08298    47850.703    47850.703   -749.44998   -749.44998 
    6000   -13855.208   -13855.208   -14017.331   -14017.331    313.63757    313.63757    47815.758    47815.758    358.92018    358.92018 
Loop time of 117.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.737 ns/day, 32.551 hours/ns, 8.534 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.44     | 116.44     | 116.44     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1196     | 0.1196     | 0.1196     |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.56467    | 0.56467    | 0.56467    |   0.0 |  0.48
Other   |            | 0.05976    |            |       |  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:    155760 ave 155760 max 155760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311520 ave 311520 max 311520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311520
Ave neighs/atom = 77.88
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 = 312.897292219115, Press = -45.5623390479872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13855.208   -13855.208   -14017.331   -14017.331    313.63757    313.63757    47815.758    47815.758    358.92018    358.92018 
    7000   -13857.648   -13857.648    -14020.62    -14020.62     315.2796     315.2796    47746.505    47746.505    2306.3568    2306.3568 
Loop time of 124.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.447 hours/ns, 8.064 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.29     | 123.29     | 123.29     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17983    | 0.17983    | 0.17983    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48161    | 0.48161    | 0.48161    |   0.0 |  0.39
Other   |            | 0.05978    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155739 ave 155739 max 155739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311478 ave 311478 max 311478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311478
Ave neighs/atom = 77.8695
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 = 312.963460605905, Press = 25.7565313921556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13857.648   -13857.648    -14020.62    -14020.62     315.2796     315.2796    47746.505    47746.505    2306.3568    2306.3568 
    8000   -13859.747   -13859.747   -14018.352   -14018.352    306.83226    306.83226    47887.129    47887.129   -1614.1899   -1614.1899 
Loop time of 123.669 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.353 hours/ns, 8.086 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.11     | 123.11     | 123.11     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079456   | 0.079456   | 0.079456   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44225    | 0.44225    | 0.44225    |   0.0 |  0.36
Other   |            | 0.03979    |            |       |  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:    155824 ave 155824 max 155824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311648 ave 311648 max 311648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311648
Ave neighs/atom = 77.912
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 = 313.661025692907, Press = 12.622570868409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13859.747   -13859.747   -14018.352   -14018.352    306.83226    306.83226    47887.129    47887.129   -1614.1899   -1614.1899 
    9000   -13863.177   -13863.177   -14024.778   -14024.778     312.6284     312.6284    47827.763    47827.763   -174.65512   -174.65512 
Loop time of 123.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.349 hours/ns, 8.087 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.08     | 123.08     | 123.08     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098997   | 0.098997   | 0.098997   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39981    | 0.39981    | 0.39981    |   0.0 |  0.32
Other   |            | 0.07954    |            |       |  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:    155742 ave 155742 max 155742 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311484 ave 311484 max 311484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311484
Ave neighs/atom = 77.871
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 = 313.706409047438, Press = -7.54972847824589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13863.177   -13863.177   -14024.778   -14024.778     312.6284     312.6284    47827.763    47827.763   -174.65512   -174.65512 
   10000   -13855.152   -13855.152   -14020.064   -14020.064    319.03365    319.03365     47812.91     47812.91    566.97373    566.97373 
Loop time of 124.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.487 hours/ns, 8.055 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.57     | 123.57     | 123.57     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079231   | 0.079231   | 0.079231   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44045    | 0.44045    | 0.44045    |   0.0 |  0.35
Other   |            | 0.05952    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155767 ave 155767 max 155767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311534 ave 311534 max 311534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311534
Ave neighs/atom = 77.8835
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 = 313.288555407619, Press = -5.16832487738189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13855.152   -13855.152   -14020.064   -14020.064    319.03365    319.03365     47812.91     47812.91    566.97373    566.97373 
   11000   -13858.244   -13858.244   -14022.419   -14022.419    317.60667    317.60667    47787.336    47787.336    985.32736    985.32736 
Loop time of 114.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.874 hours/ns, 8.715 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.2      | 114.2      | 114.2      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066397   | 0.066397   | 0.066397   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40052    | 0.40052    | 0.40052    |   0.0 |  0.35
Other   |            | 0.07458    |            |       |  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:    155749 ave 155749 max 155749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311498 ave 311498 max 311498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311498
Ave neighs/atom = 77.8745
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 = 313.231225599438, Press = -1.86306881389898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13858.244   -13858.244   -14022.419   -14022.419    317.60667    317.60667    47787.336    47787.336    985.32736    985.32736 
   12000   -13860.709   -13860.709   -14022.718   -14022.718     313.4164     313.4164    47885.704    47885.704   -1680.4945   -1680.4945 
Loop time of 120.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.716 ns/day, 33.541 hours/ns, 8.282 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.14     | 120.14     | 120.14     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14967    | 0.14967    | 0.14967    |   0.0 |  0.12
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.40195    | 0.40195    | 0.40195    |   0.0 |  0.33
Other   |            | 0.05957    |            |       |  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:    155762 ave 155762 max 155762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311524 ave 311524 max 311524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311524
Ave neighs/atom = 77.881
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 = 313.234099229159, Press = 5.67727783662107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13860.709   -13860.709   -14022.718   -14022.718     313.4164     313.4164    47885.704    47885.704   -1680.4945   -1680.4945 
   13000   -13855.656   -13855.656   -14021.728   -14021.728    321.27664    321.27664     47873.36     47873.36   -1379.3807   -1379.3807 
Loop time of 123.772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.381 hours/ns, 8.079 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.07     | 123.07     | 123.07     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11933    | 0.11933    | 0.11933    |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46023    | 0.46023    | 0.46023    |   0.0 |  0.37
Other   |            | 0.12       |            |       |  0.10

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:    155764 ave 155764 max 155764 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311528 ave 311528 max 311528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311528
Ave neighs/atom = 77.882
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 = 313.481848156107, Press = -8.00324093536685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13855.656   -13855.656   -14021.728   -14021.728    321.27664    321.27664     47873.36     47873.36   -1379.3807   -1379.3807 
   14000   -13857.078   -13857.078   -14016.364   -14016.364    308.15113    308.15113    47765.456    47765.456    1745.6198    1745.6198 
Loop time of 121.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.887 hours/ns, 8.197 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.42     | 121.42     | 121.42     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079005   | 0.079005   | 0.079005   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46991    | 0.46991    | 0.46991    |   0.0 |  0.39
Other   |            | 0.01976    |            |       |  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:    155729 ave 155729 max 155729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311458 ave 311458 max 311458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311458
Ave neighs/atom = 77.8645
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.440366198909, Press = -1.81671863344847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13857.078   -13857.078   -14016.364   -14016.364    308.15113    308.15113    47765.456    47765.456    1745.6198    1745.6198 
   15000   -13857.595   -13857.595   -14022.179   -14022.179    318.39978    318.39978    47799.885    47799.885    800.36531    800.36531 
Loop time of 115.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.028 hours/ns, 8.673 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.73     | 114.73     | 114.73     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059116   | 0.059116   | 0.059116   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43674    | 0.43674    | 0.43674    |   0.0 |  0.38
Other   |            | 0.06984    |            |       |  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:    155743 ave 155743 max 155743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311486 ave 311486 max 311486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311486
Ave neighs/atom = 77.8715
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 = 313.157079727999, Press = 3.73662147193979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13857.595   -13857.595   -14022.179   -14022.179    318.39978    318.39978    47799.885    47799.885    800.36531    800.36531 
   16000   -13857.541   -13857.541   -14020.389   -14020.389    315.03975    315.03975    47873.396    47873.396   -1218.0458   -1218.0458 
Loop time of 119.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.183 hours/ns, 8.371 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.64     | 118.64     | 118.64     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11971    | 0.11971    | 0.11971    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57987    | 0.57987    | 0.57987    |   0.0 |  0.49
Other   |            | 0.1203     |            |       |  0.10

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:    155739 ave 155739 max 155739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311478 ave 311478 max 311478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311478
Ave neighs/atom = 77.8695
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 = 313.132483235237, Press = 0.923274279951052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13857.541   -13857.541   -14020.389   -14020.389    315.03975    315.03975    47873.396    47873.396   -1218.0458   -1218.0458 
   17000   -13858.958   -13858.958    -14021.67    -14021.67     314.7773     314.7773    47835.295    47835.295    -184.0079    -184.0079 
Loop time of 119.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.176 hours/ns, 8.373 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.63     | 118.63     | 118.63     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15946    | 0.15946    | 0.15946    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.55898    | 0.55898    | 0.55898    |   0.0 |  0.47
Other   |            | 0.07986    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155757 ave 155757 max 155757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311514 ave 311514 max 311514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311514
Ave neighs/atom = 77.8785
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 = 313.32428479758, Press = -3.99877529084994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13858.958   -13858.958    -14021.67    -14021.67     314.7773     314.7773    47835.295    47835.295    -184.0079    -184.0079 
   18000   -13858.978   -13858.978   -14021.205   -14021.205    313.83857    313.83857    47818.862    47818.862    203.47472    203.47472 
Loop time of 113.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.624 hours/ns, 8.784 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.28     | 113.28     | 113.28     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059062   | 0.059062   | 0.059062   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44088    | 0.44088    | 0.44088    |   0.0 |  0.39
Other   |            | 0.06964    |            |       |  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:    155772 ave 155772 max 155772 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311544 ave 311544 max 311544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311544
Ave neighs/atom = 77.886
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 = 313.378105726619, Press = -0.517535661231702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13858.978   -13858.978   -14021.205   -14021.205    313.83857    313.83857    47818.862    47818.862    203.47472    203.47472 
   19000   -13855.843   -13855.843   -14017.698   -14017.698    313.11991    313.11991    47849.855    47849.855   -559.50471   -559.50471 
Loop time of 113.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.593 hours/ns, 8.792 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.11     | 113.11     | 113.11     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15929    | 0.15929    | 0.15929    |   0.0 |  0.14
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.38749    | 0.38749    | 0.38749    |   0.0 |  0.34
Other   |            | 0.08       |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155740 ave 155740 max 155740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311480 ave 311480 max 311480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311480
Ave neighs/atom = 77.87
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 = 313.366755766455, Press = -0.653081941025396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13855.843   -13855.843   -14017.698   -14017.698    313.11991    313.11991    47849.855    47849.855   -559.50471   -559.50471 
   20000   -13860.087   -13860.087   -14020.827   -14020.827    310.96207    310.96207    47820.693    47820.693   -160.29417   -160.29417 
Loop time of 116.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.742 ns/day, 32.354 hours/ns, 8.586 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116        | 116        | 116        |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098857   | 0.098857   | 0.098857   |   0.0 |  0.08
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35852    | 0.35852    | 0.35852    |   0.0 |  0.31
Other   |            | 0.0196     |            |       |  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:    155750 ave 155750 max 155750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311500 ave 311500 max 311500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311500
Ave neighs/atom = 77.875
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 = 313.249456329368, Press = -0.700810865318755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13860.087   -13860.087   -14020.827   -14020.827    310.96207    310.96207    47820.693    47820.693   -160.29417   -160.29417 
   21000   -13859.684   -13859.684   -14020.742   -14020.742     311.5776     311.5776    47818.234    47818.234   -42.866133   -42.866133 
Loop time of 115.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.195 hours/ns, 8.628 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.4      | 115.4      | 115.4      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.119      | 0.119      | 0.119      |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34171    | 0.34171    | 0.34171    |   0.0 |  0.29
Other   |            | 0.03976    |            |       |  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:    155769 ave 155769 max 155769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311538 ave 311538 max 311538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311538
Ave neighs/atom = 77.8845
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 = 313.234838475976, Press = 0.574031223614675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13859.684   -13859.684   -14020.742   -14020.742     311.5776     311.5776    47818.234    47818.234   -42.866133   -42.866133 
   22000   -13859.203   -13859.203   -14020.198   -14020.198     311.4544     311.4544    47857.645    47857.645   -936.68014   -936.68014 
Loop time of 115.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.101 hours/ns, 8.653 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.8      | 114.8      | 114.8      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13935    | 0.13935    | 0.13935    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58095    | 0.58095    | 0.58095    |   0.0 |  0.50
Other   |            | 0.0397     |            |       |  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:    155754 ave 155754 max 155754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311508 ave 311508 max 311508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311508
Ave neighs/atom = 77.877
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 = 313.205894354133, Press = -0.246420518563894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13859.203   -13859.203   -14020.198   -14020.198     311.4544     311.4544    47857.645    47857.645   -936.68014   -936.68014 
   23000   -13855.469   -13855.469   -14019.937   -14019.937    318.17436    318.17436    47838.913    47838.913   -247.66147   -247.66147 
Loop time of 114.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.707 hours/ns, 8.761 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.41     | 113.41     | 113.41     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15924    | 0.15924    | 0.15924    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50031    | 0.50031    | 0.50031    |   0.0 |  0.44
Other   |            | 0.0748     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155754 ave 155754 max 155754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311508 ave 311508 max 311508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311508
Ave neighs/atom = 77.877
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 = 313.079734847448, Press = -3.28796867444749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13855.469   -13855.469   -14019.937   -14019.937    318.17436    318.17436    47838.913    47838.913   -247.66147   -247.66147 
   24000   -13855.188   -13855.188   -14020.683   -14020.683    320.16113    320.16113    47740.378    47740.378    2403.8088    2403.8088 
Loop time of 114.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.925 hours/ns, 8.701 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.4      | 114.4      | 114.4      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.13
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.33989    | 0.33989    | 0.33989    |   0.0 |  0.30
Other   |            | 0.03976    |            |       |  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:    155798 ave 155798 max 155798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311596 ave 311596 max 311596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311596
Ave neighs/atom = 77.899
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 = 313.125295305617, Press = 0.716913809049734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13855.188   -13855.188   -14020.683   -14020.683    320.16113    320.16113    47740.378    47740.378    2403.8088    2403.8088 
   25000   -13860.594   -13860.594   -14020.946   -14020.946    310.21215    310.21215    47864.623    47864.623   -1008.7424   -1008.7424 
Loop time of 113.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.507 hours/ns, 8.816 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.83     | 112.83     | 112.83     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13919    | 0.13919    | 0.13919    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35921    | 0.35921    | 0.35921    |   0.0 |  0.32
Other   |            | 0.09951    |            |       |  0.09

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:    155746 ave 155746 max 155746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311492 ave 311492 max 311492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311492
Ave neighs/atom = 77.873
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 = 313.217369489772, Press = 1.50054920626818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13860.594   -13860.594   -14020.946   -14020.946    310.21215    310.21215    47864.623    47864.623   -1008.7424   -1008.7424 
   26000   -13857.532   -13857.532   -14022.475   -14022.475    319.09403    319.09403    47817.089    47817.089    156.31901    156.31901 
Loop time of 106 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.444 hours/ns, 9.434 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.43     | 105.43     | 105.43     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059223   | 0.059223   | 0.059223   |   0.0 |  0.06
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.44981    | 0.44981    | 0.44981    |   0.0 |  0.42
Other   |            | 0.05948    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    155734 ave 155734 max 155734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311468 ave 311468 max 311468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311468
Ave neighs/atom = 77.867
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 = 313.15617005579, Press = -1.32860070819591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13857.532   -13857.532   -14022.475   -14022.475    319.09403    319.09403    47817.089    47817.089    156.31901    156.31901 
   27000   -13856.014   -13856.014    -14018.32    -14018.32    313.99233    313.99233    47785.691    47785.691    1167.4114    1167.4114 
Loop time of 107.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.804 ns/day, 29.858 hours/ns, 9.303 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.01     | 107.01     | 107.01     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11879    | 0.11879    | 0.11879    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3191     | 0.3191     | 0.3191     |   0.0 |  0.30
Other   |            | 0.03945    |            |       |  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:    155732 ave 155732 max 155732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311464 ave 311464 max 311464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311464
Ave neighs/atom = 77.866
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47825.3579849285

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0