# 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 4.075408697128296*${_u_distance}
variable latticeconst_converted equal 4.075408697128296*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0754086971283
Lattice spacing in x,y,z = 4.07541 4.07541 4.07541
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000466108 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67688.2839308043    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*${_u_distance})
variable      V0_metal equal 67688.2839308043/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67688.2839308043*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67688.2839308043 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 = 10.667
  ghost atom cutoff = 10.667
  binsize = 5.33348, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.667
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11769.346   -11769.346   -11900.202   -11900.202       253.15       253.15    67688.284    67688.284    2064.8935    2064.8935 
    1000   -11628.353   -11628.353   -11764.406   -11764.406    263.20334    263.20334    68309.113    68309.113    1408.4527    1408.4527 
Loop time of 82.1288 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.814 hours/ns, 12.176 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.203     | 81.203     | 81.203     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24835    | 0.24835    | 0.24835    |   0.0 |  0.30
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.52411    | 0.52411    | 0.52411    |   0.0 |  0.64
Other   |            | 0.153      |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11628.353   -11628.353   -11764.406   -11764.406    263.20334    263.20334    68309.113    68309.113    1408.4527    1408.4527 
    2000   -11639.855   -11639.855   -11773.237   -11773.237      258.036      258.036    68316.484    68316.484    790.40928    790.40928 
Loop time of 86.4071 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.000 ns/day, 24.002 hours/ns, 11.573 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.586     | 85.586     | 85.586     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21728    | 0.21728    | 0.21728    |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.52132    | 0.52132    | 0.52132    |   0.0 |  0.60
Other   |            | 0.08254    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27866e+06 ave 1.27866e+06 max 1.27866e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278664
Ave neighs/atom = 319.666
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11639.855   -11639.855   -11773.237   -11773.237      258.036      258.036    68316.484    68316.484    790.40928    790.40928 
    3000   -11634.956   -11634.956    -11767.97    -11767.97    257.32549    257.32549    68327.268    68327.268    917.95931    917.95931 
Loop time of 86.2897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.969 hours/ns, 11.589 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.374     | 85.374     | 85.374     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30763    | 0.30763    | 0.30763    |   0.0 |  0.36
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.46509    | 0.46509    | 0.46509    |   0.0 |  0.54
Other   |            | 0.1428     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279020
Ave neighs/atom = 319.755
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11634.956   -11634.956    -11767.97    -11767.97    257.32549    257.32549    68327.268    68327.268    917.95931    917.95931 
    4000   -11635.438   -11635.438   -11765.598   -11765.598    251.80391    251.80391    68350.651    68350.651    618.92049    618.92049 
Loop time of 83.5677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.213 hours/ns, 11.966 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.487     | 82.487     | 82.487     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26756    | 0.26756    | 0.26756    |   0.0 |  0.32
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.67092    | 0.67092    | 0.67092    |   0.0 |  0.80
Other   |            | 0.1426     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27858e+06 ave 1.27858e+06 max 1.27858e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278584
Ave neighs/atom = 319.646
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11635.438   -11635.438   -11765.598   -11765.598    251.80391    251.80391    68350.651    68350.651    618.92049    618.92049 
    5000   -11638.753   -11638.753   -11768.145   -11768.145    250.31833    250.31833     68338.48     68338.48    681.62862    681.62862 
Loop time of 84.6125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.503 hours/ns, 11.819 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.518     | 83.518     | 83.518     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26818    | 0.26818    | 0.26818    |   0.0 |  0.32
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.77382    | 0.77382    | 0.77382    |   0.0 |  0.91
Other   |            | 0.05267    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27836e+06 ave 1.27836e+06 max 1.27836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278360
Ave neighs/atom = 319.59
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 = 252.028876698473, Press = 72.3125955360554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11638.753   -11638.753   -11768.145   -11768.145    250.31833    250.31833     68338.48     68338.48    681.62862    681.62862 
    6000   -11635.076   -11635.076   -11766.911   -11766.911    255.04433    255.04433    68378.633    68378.633    206.48279    206.48279 
Loop time of 83.3365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.149 hours/ns, 12.000 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.468     | 82.468     | 82.468     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26791    | 0.26791    | 0.26791    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51803    | 0.51803    | 0.51803    |   0.0 |  0.62
Other   |            | 0.08245    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27849e+06 ave 1.27849e+06 max 1.27849e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278488
Ave neighs/atom = 319.622
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 = 252.576928582885, Press = 6.73695358884284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11635.076   -11635.076   -11766.911   -11766.911    255.04433    255.04433    68378.633    68378.633    206.48279    206.48279 
    7000   -11637.561   -11637.561   -11768.066   -11768.066    252.47139    252.47139    68373.364    68373.364    215.49099    215.49099 
Loop time of 84.9654 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.602 hours/ns, 11.769 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.058     | 84.058     | 84.058     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36797    | 0.36797    | 0.36797    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48666    | 0.48666    | 0.48666    |   0.0 |  0.57
Other   |            | 0.05233    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27868e+06 ave 1.27868e+06 max 1.27868e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278680
Ave neighs/atom = 319.67
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 = 253.021693083381, Press = 6.28723671939523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11637.561   -11637.561   -11768.066   -11768.066    252.47139    252.47139    68373.364    68373.364    215.49099    215.49099 
    8000   -11633.464   -11633.464   -11767.853   -11767.853    259.98495    259.98495    68399.138    68399.138   -98.377857   -98.377857 
Loop time of 83.3067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.141 hours/ns, 12.004 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.469     | 82.469     | 82.469     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17681    | 0.17681    | 0.17681    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.50543    | 0.50543    | 0.50543    |   0.0 |  0.61
Other   |            | 0.1554     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27856e+06 ave 1.27856e+06 max 1.27856e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278556
Ave neighs/atom = 319.639
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 = 253.068545688668, Press = 5.6188452710111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11633.464   -11633.464   -11767.853   -11767.853    259.98495    259.98495    68399.138    68399.138   -98.377857   -98.377857 
    9000   -11638.388   -11638.388    -11767.07    -11767.07    248.94324    248.94324    68410.416    68410.416   -312.79339   -312.79339 
Loop time of 75.0685 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.852 hours/ns, 13.321 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.074     | 74.074     | 74.074     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25678    | 0.25678    | 0.25678    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.6457     | 0.6457     | 0.6457     |   0.0 |  0.86
Other   |            | 0.09235    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27849e+06 ave 1.27849e+06 max 1.27849e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278486
Ave neighs/atom = 319.622
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 = 253.232476910799, Press = 9.15740498550149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11638.388   -11638.388    -11767.07    -11767.07    248.94324    248.94324    68410.416    68410.416   -312.79339   -312.79339 
   10000   -11637.342   -11637.342     -11768.2     -11768.2     253.1523     253.1523      68430.4      68430.4    -617.2905    -617.2905 
Loop time of 61.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.396 ns/day, 17.191 hours/ns, 16.159 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.123     | 61.123     | 61.123     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12638    | 0.12638    | 0.12638    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5446     | 0.5446     | 0.5446     |   0.0 |  0.88
Other   |            | 0.09246    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27852e+06 ave 1.27852e+06 max 1.27852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278524
Ave neighs/atom = 319.631
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 = 253.473841185204, Press = 4.02001900254399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11637.342   -11637.342     -11768.2     -11768.2     253.1523     253.1523      68430.4      68430.4    -617.2905    -617.2905 
   11000   -11637.725   -11637.725   -11767.337   -11767.337    250.74443    250.74443    68428.957    68428.957   -579.65931   -579.65931 
Loop time of 57.4197 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.505 ns/day, 15.950 hours/ns, 17.416 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.804     | 56.804     | 56.804     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12725    | 0.12725    | 0.12725    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40563    | 0.40563    | 0.40563    |   0.0 |  0.71
Other   |            | 0.08267    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27863e+06 ave 1.27863e+06 max 1.27863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278630
Ave neighs/atom = 319.658
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 = 253.183488123203, Press = 2.11514447138714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11637.725   -11637.725   -11767.337   -11767.337    250.74443    250.74443    68428.957    68428.957   -579.65931   -579.65931 
   12000   -11637.319   -11637.319    -11765.53    -11765.53    248.03433    248.03433    68406.487    68406.487   -173.28352   -173.28352 
Loop time of 54.6026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.582 ns/day, 15.167 hours/ns, 18.314 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.056     | 54.056     | 54.056     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14682    | 0.14682    | 0.14682    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31975    | 0.31975    | 0.31975    |   0.0 |  0.59
Other   |            | 0.0797     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27845e+06 ave 1.27845e+06 max 1.27845e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278448
Ave neighs/atom = 319.612
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 = 253.200066275036, Press = 0.232918880455582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11637.319   -11637.319    -11765.53    -11765.53    248.03433    248.03433    68406.487    68406.487   -173.28352   -173.28352 
   13000   -11637.284   -11637.284   -11767.195   -11767.195    251.32122    251.32122    68405.484    68405.484   -222.13287   -222.13287 
Loop time of 56.6253 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.526 ns/day, 15.729 hours/ns, 17.660 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.091     | 56.091     | 56.091     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086738   | 0.086738   | 0.086738   |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38496    | 0.38496    | 0.38496    |   0.0 |  0.68
Other   |            | 0.06243    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278470
Ave neighs/atom = 319.618
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 = 253.258408950887, Press = 0.426362610810971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11637.284   -11637.284   -11767.195   -11767.195    251.32122    251.32122    68405.484    68405.484   -222.13287   -222.13287 
   14000   -11633.632   -11633.632   -11765.064   -11765.064    254.26531    254.26531    68439.622    68439.622   -582.26976   -582.26976 
Loop time of 55.9526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.544 ns/day, 15.542 hours/ns, 17.872 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    | 55.155     | 55.155     | 55.155     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5078     | 0.5078     | 0.5078     |   0.0 |  0.91
Other   |            | 0.1426     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27853e+06 ave 1.27853e+06 max 1.27853e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278528
Ave neighs/atom = 319.632
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 = 253.220195453406, Press = 0.411434326385023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11633.632   -11633.632   -11765.064   -11765.064    254.26531    254.26531    68439.622    68439.622   -582.26976   -582.26976 
   15000   -11636.137   -11636.137   -11767.402   -11767.402    253.94075    253.94075    68426.862    68426.862   -542.53987   -542.53987 
Loop time of 55.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.566 ns/day, 15.321 hours/ns, 18.131 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.681     | 54.681     | 54.681     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12689    | 0.12689    | 0.12689    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28499    | 0.28499    | 0.28499    |   0.0 |  0.52
Other   |            | 0.06223    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27837e+06 ave 1.27837e+06 max 1.27837e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278372
Ave neighs/atom = 319.593
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 = 253.421720336575, Press = -0.337160570896406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11636.137   -11636.137   -11767.402   -11767.402    253.94075    253.94075    68426.862    68426.862   -542.53987   -542.53987 
   16000   -11638.364   -11638.364   -11769.211   -11769.211    253.13266    253.13266    68445.656    68445.656   -912.69967   -912.69967 
Loop time of 51.4437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.680 ns/day, 14.290 hours/ns, 19.439 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.728     | 50.728     | 50.728     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20711    | 0.20711    | 0.20711    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46533    | 0.46533    | 0.46533    |   0.0 |  0.90
Other   |            | 0.04268    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27838e+06 ave 1.27838e+06 max 1.27838e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278376
Ave neighs/atom = 319.594
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 = 253.284967759129, Press = -0.384207114011589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11638.364   -11638.364   -11769.211   -11769.211    253.13266    253.13266    68445.656    68445.656   -912.69967   -912.69967 
   17000    -11632.21    -11632.21    -11763.85    -11763.85    254.66784    254.66784    68483.174    68483.174   -1146.2423   -1146.2423 
Loop time of 51.0409 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.693 ns/day, 14.178 hours/ns, 19.592 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.448     | 50.448     | 50.448     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17689    | 0.17689    | 0.17689    |   0.0 |  0.35
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.33336    | 0.33336    | 0.33336    |   0.0 |  0.65
Other   |            | 0.08225    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278776
Ave neighs/atom = 319.694
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 = 253.388410986099, Press = -2.35042832818414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -11632.21    -11632.21    -11763.85    -11763.85    254.66784    254.66784    68483.174    68483.174   -1146.2423   -1146.2423 
   18000   -11638.891   -11638.891   -11767.695   -11767.695    249.18056    249.18056     68434.92     68434.92   -680.97193   -680.97193 
Loop time of 49.4285 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.748 ns/day, 13.730 hours/ns, 20.231 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.982     | 48.982     | 48.982     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2634     | 0.2634     | 0.2634     |   0.0 |  0.53
Other   |            | 0.05232    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278252
Ave neighs/atom = 319.563
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 = 253.448952167036, Press = -1.72747296939175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11638.891   -11638.891   -11767.695   -11767.695    249.18056    249.18056     68434.92     68434.92   -680.97193   -680.97193 
   19000   -11636.278   -11636.278   -11767.714   -11767.714    254.27245    254.27245    68411.892    68411.892   -326.45942   -326.45942 
Loop time of 49.0839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.760 ns/day, 13.634 hours/ns, 20.373 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.432     | 48.432     | 48.432     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21561    | 0.21561    | 0.21561    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3741     | 0.3741     | 0.3741     |   0.0 |  0.76
Other   |            | 0.06241    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278426
Ave neighs/atom = 319.606
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 = 253.43158027489, Press = -0.771670292513728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11636.278   -11636.278   -11767.714   -11767.714    254.27245    254.27245    68411.892    68411.892   -326.45942   -326.45942 
   20000   -11636.352   -11636.352   -11766.053   -11766.053    250.91566    250.91566    68430.682    68430.682   -527.10202   -527.10202 
Loop time of 49.1213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.759 ns/day, 13.645 hours/ns, 20.358 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    | 48.486     | 48.486     | 48.486     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14676    | 0.14676    | 0.14676    |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4056     | 0.4056     | 0.4056     |   0.0 |  0.83
Other   |            | 0.08243    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27861e+06 ave 1.27861e+06 max 1.27861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278612
Ave neighs/atom = 319.653
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 = 253.351214264332, Press = -1.41446200165611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11636.352   -11636.352   -11766.053   -11766.053    250.91566    250.91566    68430.682    68430.682   -527.10202   -527.10202 
   21000   -11635.205   -11635.205   -11768.177   -11768.177    257.24437    257.24437    68433.211    68433.211   -619.90683   -619.90683 
Loop time of 47.3659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.824 ns/day, 13.157 hours/ns, 21.112 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.851     | 46.851     | 46.851     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16684    | 0.16684    | 0.16684    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30527    | 0.30527    | 0.30527    |   0.0 |  0.64
Other   |            | 0.04245    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27844e+06 ave 1.27844e+06 max 1.27844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278444
Ave neighs/atom = 319.611
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 = 253.24218485284, Press = -1.7728186959534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11635.205   -11635.205   -11768.177   -11768.177    257.24437    257.24437    68433.211    68433.211   -619.90683   -619.90683 
   22000   -11634.918   -11634.918   -11765.037   -11765.037    251.72396    251.72396    68402.203    68402.203   -37.964049   -37.964049 
Loop time of 51.0244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.693 ns/day, 14.173 hours/ns, 19.598 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.428     | 50.428     | 50.428     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14946    | 0.14946    | 0.14946    |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36772    | 0.36772    | 0.36772    |   0.0 |  0.72
Other   |            | 0.07952    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278328
Ave neighs/atom = 319.582
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 = 253.194142537426, Press = -2.13482237815373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11634.918   -11634.918   -11765.037   -11765.037    251.72396    251.72396    68402.203    68402.203   -37.964049   -37.964049 
   23000   -11638.865   -11638.865   -11768.351   -11768.351     250.4993     250.4993    68381.879    68381.879     32.39791     32.39791 
Loop time of 47.1582 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.100 hours/ns, 21.205 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.665     | 46.665     | 46.665     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10623    | 0.10623    | 0.10623    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34501    | 0.34501    | 0.34501    |   0.0 |  0.73
Other   |            | 0.04221    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27859e+06 ave 1.27859e+06 max 1.27859e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278592
Ave neighs/atom = 319.648
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 = 253.195446445265, Press = -1.25394338668395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11638.865   -11638.865   -11768.351   -11768.351     250.4993     250.4993    68381.879    68381.879     32.39791     32.39791 
   24000   -11639.825   -11639.825   -11768.833   -11768.833    249.57501    249.57501    68380.394    68380.394    31.981367    31.981367 
Loop time of 44.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.925 ns/day, 12.465 hours/ns, 22.285 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.269     | 44.269     | 44.269     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18669    | 0.18669    | 0.18669    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35553    | 0.35553    | 0.35553    |   0.0 |  0.79
Other   |            | 0.0622     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27869e+06 ave 1.27869e+06 max 1.27869e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278686
Ave neighs/atom = 319.671
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 = 253.152295596993, Press = -0.719475081048039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11639.825   -11639.825   -11768.833   -11768.833    249.57501    249.57501    68380.394    68380.394    31.981367    31.981367 
   25000   -11637.712   -11637.712   -11769.892   -11769.892    255.71083    255.71083    68396.403    68396.403   -194.41358   -194.41358 
Loop time of 42.9626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.011 ns/day, 11.934 hours/ns, 23.276 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.409     | 42.409     | 42.409     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14634    | 0.14634    | 0.14634    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36505    | 0.36505    | 0.36505    |   0.0 |  0.85
Other   |            | 0.04234    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27841e+06 ave 1.27841e+06 max 1.27841e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278412
Ave neighs/atom = 319.603
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 = 253.124074951936, Press = -0.798519582356037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11637.712   -11637.712   -11769.892   -11769.892    255.71083    255.71083    68396.403    68396.403   -194.41358   -194.41358 
   26000   -11633.867   -11633.867   -11767.915   -11767.915     259.3242     259.3242    68419.348    68419.348   -391.22473   -391.22473 
Loop time of 42.4338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.036 ns/day, 11.787 hours/ns, 23.566 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.019     | 42.019     | 42.019     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086642   | 0.086642   | 0.086642   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28533    | 0.28533    | 0.28533    |   0.0 |  0.67
Other   |            | 0.04243    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27883e+06 ave 1.27883e+06 max 1.27883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278828
Ave neighs/atom = 319.707
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
68389.87760175

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0