# 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 3.884859305620196*${_u_distance}
variable latticeconst_converted equal 3.884859305620196*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.8848593056202
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000440836 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.8087599152    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*${_u_distance})
variable      V0_metal equal 58630.8087599152/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.8087599152*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.8087599152 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15510.842   -15510.842   -15641.698   -15641.698       253.15       253.15    58630.809    58630.809    2383.8581    2383.8581 
    1000   -15364.607   -15364.607   -15499.035   -15499.035    260.05999    260.05999     59187.18     59187.18    1174.0873    1174.0873 
Loop time of 25.5397 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.383 ns/day, 7.094 hours/ns, 39.155 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.927     | 24.927     | 24.927     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12687    | 0.12687    | 0.12687    |   0.0 |  0.50
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42394    | 0.42394    | 0.42394    |   0.0 |  1.66
Other   |            | 0.06134    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15364.607   -15364.607   -15499.035   -15499.035    260.05999    260.05999     59187.18     59187.18    1174.0873    1174.0873 
    2000   -15379.875   -15379.875   -15507.491   -15507.491    246.88219    246.88219    59180.872    59180.872       275.42       275.42 
Loop time of 27.3722 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.156 ns/day, 7.603 hours/ns, 36.533 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.92      | 26.92      | 26.92      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13779    | 0.13779    | 0.13779    |   0.0 |  0.50
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29058    | 0.29058    | 0.29058    |   0.0 |  1.06
Other   |            | 0.02408    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  560764 ave 560764 max 560764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560764
Ave neighs/atom = 140.191
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15379.875   -15379.875   -15507.491   -15507.491    246.88219    246.88219    59180.872    59180.872       275.42       275.42 
    3000   -15374.072   -15374.072   -15506.437   -15506.437     256.0691     256.0691    59218.811    59218.811   -806.72104   -806.72104 
Loop time of 24.9072 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.469 ns/day, 6.919 hours/ns, 40.149 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.339     | 24.339     | 24.339     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15457    | 0.15457    | 0.15457    |   0.0 |  0.62
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37104    | 0.37104    | 0.37104    |   0.0 |  1.49
Other   |            | 0.04206    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  560480 ave 560480 max 560480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560480
Ave neighs/atom = 140.12
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15374.072   -15374.072   -15506.437   -15506.437     256.0691     256.0691    59218.811    59218.811   -806.72104   -806.72104 
    4000   -15374.569   -15374.569   -15508.749   -15508.749    259.58077    259.58077    59204.613    59204.613   -571.85164   -571.85164 
Loop time of 23.6904 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.647 ns/day, 6.581 hours/ns, 42.211 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.219     | 23.219     | 23.219     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17219    | 0.17219    | 0.17219    |   0.0 |  0.73
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2596     | 0.2596     | 0.2596     |   0.0 |  1.10
Other   |            | 0.03931    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  560582 ave 560582 max 560582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560582
Ave neighs/atom = 140.145
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15374.569   -15374.569   -15508.749   -15508.749    259.58077    259.58077    59204.613    59204.613   -571.85164   -571.85164 
    5000   -15375.707   -15375.707   -15506.664   -15506.664    253.34642    253.34642    59225.152    59225.152    -1109.029    -1109.029 
Loop time of 24.1798 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.573 ns/day, 6.717 hours/ns, 41.357 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    | 23.616     | 23.616     | 23.616     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11301    | 0.11301    | 0.11301    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38889    | 0.38889    | 0.38889    |   0.0 |  1.61
Other   |            | 0.06169    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  560452 ave 560452 max 560452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560452
Ave neighs/atom = 140.113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.129090181956, Press = 164.443722221749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15375.707   -15375.707   -15506.664   -15506.664    253.34642    253.34642    59225.152    59225.152    -1109.029    -1109.029 
    6000   -15375.025   -15375.025   -15507.309   -15507.309     255.9119     255.9119    59176.204    59176.204    564.41599    564.41599 
Loop time of 25.2084 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.427 ns/day, 7.002 hours/ns, 39.669 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.815     | 24.815     | 24.815     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05308    | 0.05308    | 0.05308    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2978     | 0.2978     | 0.2978     |   0.0 |  1.18
Other   |            | 0.04237    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  560566 ave 560566 max 560566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560566
Ave neighs/atom = 140.142
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 = 253.16734538598, Press = 3.96415551200386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15375.025   -15375.025   -15507.309   -15507.309     255.9119     255.9119    59176.204    59176.204    564.41599    564.41599 
    7000   -15377.121   -15377.121   -15505.177   -15505.177    247.73367    247.73367     59130.09     59130.09    2418.5903    2418.5903 
Loop time of 24.3602 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.547 ns/day, 6.767 hours/ns, 41.051 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.817     | 23.817     | 23.817     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11315    | 0.11315    | 0.11315    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39829    | 0.39829    | 0.39829    |   0.0 |  1.64
Other   |            | 0.0313     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  560696 ave 560696 max 560696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560696
Ave neighs/atom = 140.174
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 = 253.091406095312, Press = 15.2302417492942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15377.121   -15377.121   -15505.177   -15505.177    247.73367    247.73367     59130.09     59130.09    2418.5903    2418.5903 
    8000   -15375.199   -15375.199   -15506.358   -15506.358    253.73633    253.73633    59163.408    59163.408    1157.2347    1157.2347 
Loop time of 23.7499 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.638 ns/day, 6.597 hours/ns, 42.105 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    | 23.289     | 23.289     | 23.289     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11316    | 0.11316    | 0.11316    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30613    | 0.30613    | 0.30613    |   0.0 |  1.29
Other   |            | 0.0414     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  560832 ave 560832 max 560832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560832
Ave neighs/atom = 140.208
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 = 253.237860109231, Press = 16.0653850398264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15375.199   -15375.199   -15506.358   -15506.358    253.73633    253.73633    59163.408    59163.408    1157.2347    1157.2347 
    9000   -15381.252   -15381.252   -15508.074   -15508.074     245.3447     245.3447    59198.677    59198.677   -382.28513   -382.28513 
Loop time of 23.8793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.618 ns/day, 6.633 hours/ns, 41.877 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.232     | 23.232     | 23.232     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17301    | 0.17301    | 0.17301    |   0.0 |  0.72
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45342    | 0.45342    | 0.45342    |   0.0 |  1.90
Other   |            | 0.02116    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  560730 ave 560730 max 560730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560730
Ave neighs/atom = 140.183
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 = 253.05072770471, Press = 10.8581957919371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15381.252   -15381.252   -15508.074   -15508.074     245.3447     245.3447    59198.677    59198.677   -382.28513   -382.28513 
   10000   -15374.615   -15374.615   -15505.285   -15505.285    252.79053    252.79053     59246.76     59246.76   -1665.7567   -1665.7567 
Loop time of 22.8981 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.773 ns/day, 6.361 hours/ns, 43.672 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.551     | 22.551     | 22.551     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053321   | 0.053321   | 0.053321   |   0.0 |  0.23
Output  | 0.0069041  | 0.0069041  | 0.0069041  |   0.0 |  0.03
Modify  | 0.26547    | 0.26547    | 0.26547    |   0.0 |  1.16
Other   |            | 0.02148    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  560522 ave 560522 max 560522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560522
Ave neighs/atom = 140.131
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 = 252.77785831715, Press = 6.53559067875273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15374.615   -15374.615   -15505.285   -15505.285    252.79053    252.79053     59246.76     59246.76   -1665.7567   -1665.7567 
   11000   -15374.835   -15374.835   -15503.789   -15503.789    249.47053    249.47053    59220.129    59220.129    -556.3029    -556.3029 
Loop time of 23.2737 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.712 ns/day, 6.465 hours/ns, 42.967 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.832     | 22.832     | 22.832     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073567   | 0.073567   | 0.073567   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34665    | 0.34665    | 0.34665    |   0.0 |  1.49
Other   |            | 0.02143    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  560432 ave 560432 max 560432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560432
Ave neighs/atom = 140.108
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 = 252.719101889957, Press = 2.03565812479105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15374.835   -15374.835   -15503.789   -15503.789    249.47053    249.47053    59220.129    59220.129    -556.3029    -556.3029 
   12000   -15372.702   -15372.702   -15506.304   -15506.304    258.46131    258.46131    59178.074    59178.074    678.20829    678.20829 
Loop time of 22.9569 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.764 ns/day, 6.377 hours/ns, 43.560 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.426     | 22.426     | 22.426     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093171   | 0.093171   | 0.093171   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41652    | 0.41652    | 0.41652    |   0.0 |  1.81
Other   |            | 0.02154    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  560614 ave 560614 max 560614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560614
Ave neighs/atom = 140.154
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 = 253.010243814032, Press = 3.74372186768539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15372.702   -15372.702   -15506.304   -15506.304    258.46131    258.46131    59178.074    59178.074    678.20829    678.20829 
   13000   -15375.225   -15375.225   -15505.704   -15505.704    252.42069    252.42069    59191.125    59191.125    279.07057    279.07057 
Loop time of 21.5479 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.010 ns/day, 5.986 hours/ns, 46.408 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.058     | 21.058     | 21.058     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11277    | 0.11277    | 0.11277    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35568    | 0.35568    | 0.35568    |   0.0 |  1.65
Other   |            | 0.02145    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  560588 ave 560588 max 560588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560588
Ave neighs/atom = 140.147
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 = 252.911783134451, Press = 5.21523934946686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15375.225   -15375.225   -15505.704   -15505.704    252.42069    252.42069    59191.125    59191.125    279.07057    279.07057 
   14000   -15375.769   -15375.769    -15506.16    -15506.16    252.24886    252.24886    59271.217    59271.217   -2588.6009   -2588.6009 
Loop time of 21.3653 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.044 ns/day, 5.935 hours/ns, 46.805 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    | 20.828     | 20.828     | 20.828     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37494    | 0.37494    | 0.37494    |   0.0 |  1.75
Other   |            | 0.04136    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  560570 ave 560570 max 560570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560570
Ave neighs/atom = 140.143
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 = 253.073656772606, Press = 2.94882072006607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15375.769   -15375.769    -15506.16    -15506.16    252.24886    252.24886    59271.217    59271.217   -2588.6009   -2588.6009 
   15000   -15370.077   -15370.077   -15505.111   -15505.111    261.23139    261.23139    59242.691    59242.691   -1404.7033   -1404.7033 
Loop time of 19.2321 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.492 ns/day, 5.342 hours/ns, 51.996 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.824     | 18.824     | 18.824     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11176    | 0.11176    | 0.11176    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27557    | 0.27557    | 0.27557    |   0.0 |  1.43
Other   |            | 0.02124    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  560410 ave 560410 max 560410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560410
Ave neighs/atom = 140.102
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 = 253.175712163633, Press = 0.426065545147866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15370.077   -15370.077   -15505.111   -15505.111    261.23139    261.23139    59242.691    59242.691   -1404.7033   -1404.7033 
   16000   -15377.344   -15377.344   -15506.731   -15506.731    250.30741    250.30741    59209.253    59209.253   -528.08378   -528.08378 
Loop time of 20.6307 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.176     | 20.176     | 20.176     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072955   | 0.072955   | 0.072955   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34115    | 0.34115    | 0.34115    |   0.0 |  1.65
Other   |            | 0.04111    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  560454 ave 560454 max 560454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560454
Ave neighs/atom = 140.113
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 = 253.281466838042, Press = 0.920182580764732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15377.344   -15377.344   -15506.731   -15506.731    250.30741    250.30741    59209.253    59209.253   -528.08378   -528.08378 
   17000   -15372.084   -15372.084   -15503.409   -15503.409    254.05756    254.05756    59224.418    59224.418   -662.39822   -662.39822 
Loop time of 20.1719 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.283 ns/day, 5.603 hours/ns, 49.574 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.812     | 19.812     | 19.812     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13375    | 0.13375    | 0.13375    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20457    | 0.20457    | 0.20457    |   0.0 |  1.01
Other   |            | 0.02135    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  560530 ave 560530 max 560530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560530
Ave neighs/atom = 140.132
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 = 253.331764415396, Press = 1.36997512545056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15372.084   -15372.084   -15503.409   -15503.409    254.05756    254.05756    59224.418    59224.418   -662.39822   -662.39822 
   18000   -15374.333   -15374.333   -15505.506   -15505.506     253.7626     253.7626     59233.51     59233.51   -1257.1085   -1257.1085 
Loop time of 17.5614 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.920 ns/day, 4.878 hours/ns, 56.943 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.201     | 17.201     | 17.201     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093733   | 0.093733   | 0.093733   |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22523    | 0.22523    | 0.22523    |   0.0 |  1.28
Other   |            | 0.04153    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  560692 ave 560692 max 560692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560692
Ave neighs/atom = 140.173
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
59195.2629481528

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0