# 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 3.8890872895717616*${_u_distance}
variable latticeconst_converted equal 3.8890872895717616*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88908728957176
Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Pd
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_000
pair_coeff * * Pd
#=== END kim_interactions ====================================


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 58822.4450444068    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*${_u_distance})
variable      V0_metal equal 58822.4450444068/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58822.4450444068*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58822.4450444068 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15488.467   -15488.467       -15640       -15640       293.15       293.15    58822.445    58822.445    2751.5822    2751.5822 
    1000   -15338.793   -15338.793   -15490.498   -15490.498    293.48417    293.48417    59519.827    59519.827    828.75973    828.75973 
Loop time of 50.0194 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.727 ns/day, 13.894 hours/ns, 19.992 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.764     | 49.764     | 49.764     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038169   | 0.038169   | 0.038169   |   0.0 |  0.08
Output  | 4.91e-05   | 4.91e-05   | 4.91e-05   |   0.0 |  0.00
Modify  | 0.19824    | 0.19824    | 0.19824    |   0.0 |  0.40
Other   |            | 0.01897    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15338.793   -15338.793   -15490.498   -15490.498    293.48417    293.48417    59519.827    59519.827    828.75973    828.75973 
    2000    -15341.35    -15341.35   -15489.903   -15489.903    287.38651    287.38651    59469.441    59469.441    2466.1295    2466.1295 
Loop time of 50.9039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.697 ns/day, 14.140 hours/ns, 19.645 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.664     | 50.664     | 50.664     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058321   | 0.058321   | 0.058321   |   0.0 |  0.11
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.16026    | 0.16026    | 0.16026    |   0.0 |  0.31
Other   |            | 0.02108    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312066.0 ave      312066 max      312066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312066
Ave neighs/atom = 78.016500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15341.35    -15341.35   -15489.903   -15489.903    287.38651    287.38651    59469.441    59469.441    2466.1295    2466.1295 
    3000   -15347.044   -15347.044   -15493.844   -15493.844     283.9952     283.9952    59579.246    59579.246   -1439.0193   -1439.0193 
Loop time of 51.6875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.672 ns/day, 14.358 hours/ns, 19.347 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.397     | 51.397     | 51.397     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08764    | 0.08764    | 0.08764    |   0.0 |  0.17
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.18402    | 0.18402    | 0.18402    |   0.0 |  0.36
Other   |            | 0.01879    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312060.0 ave      312060 max      312060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312060
Ave neighs/atom = 78.015000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15347.044   -15347.044   -15493.844   -15493.844     283.9952     283.9952    59579.246    59579.246   -1439.0193   -1439.0193 
    4000   -15337.804   -15337.804   -15495.307   -15495.307    304.70046    304.70046    59583.772    59583.772   -1459.2345   -1459.2345 
Loop time of 52.9142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.633 ns/day, 14.698 hours/ns, 18.899 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.615     | 52.615     | 52.615     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038263   | 0.038263   | 0.038263   |   0.0 |  0.07
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.24184    | 0.24184    | 0.24184    |   0.0 |  0.46
Other   |            | 0.01882    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15337.804   -15337.804   -15495.307   -15495.307    304.70046    304.70046    59583.772    59583.772   -1459.2345   -1459.2345 
    5000   -15344.804   -15344.804    -15495.78    -15495.78    292.07301    292.07301    59471.959    59471.959    1843.3542    1843.3542 
Loop time of 49.7729 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.826 hours/ns, 20.091 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.512     | 49.512     | 49.512     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060631   | 0.060631   | 0.060631   |   0.0 |  0.12
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.18141    | 0.18141    | 0.18141    |   0.0 |  0.36
Other   |            | 0.01903    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312026.0 ave      312026 max      312026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312026
Ave neighs/atom = 78.006500
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 = 289.576065688884, Press = -921.625980725391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15344.804   -15344.804    -15495.78    -15495.78    292.07301    292.07301    59471.959    59471.959    1843.3542    1843.3542 
    6000    -15341.57    -15341.57   -15492.585   -15492.585    292.14872    292.14872    59519.699    59519.699    562.75676    562.75676 
Loop time of 51.1418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.689 ns/day, 14.206 hours/ns, 19.553 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.9       | 50.9       | 50.9       |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037987   | 0.037987   | 0.037987   |   0.0 |  0.07
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.18444    | 0.18444    | 0.18444    |   0.0 |  0.36
Other   |            | 0.01882    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312038.0 ave      312038 max      312038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312038
Ave neighs/atom = 78.009500
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 = 293.296298322081, Press = -21.9457624997155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15341.57    -15341.57   -15492.585   -15492.585    292.14872    292.14872    59519.699    59519.699    562.75676    562.75676 
    7000   -15342.864   -15342.864   -15493.556   -15493.556    291.52305    291.52305    59519.897    59519.897    588.75099    588.75099 
Loop time of 49.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.874 hours/ns, 20.021 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.636     | 49.636     | 49.636     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038117   | 0.038117   | 0.038117   |   0.0 |  0.08
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.23373    | 0.23373    | 0.23373    |   0.0 |  0.47
Other   |            | 0.03879    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312044.0 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011000
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 = 292.928163757613, Press = -7.49006343194848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15342.864   -15342.864   -15493.556   -15493.556    291.52305    291.52305    59519.897    59519.897    588.75099    588.75099 
    8000    -15346.53    -15346.53   -15493.652   -15493.652    284.61724    284.61724    59521.171    59521.171    473.75451    473.75451 
Loop time of 53.5479 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.614 ns/day, 14.874 hours/ns, 18.675 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.306     | 53.306     | 53.306     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039247   | 0.039247   | 0.039247   |   0.0 |  0.07
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.18282    | 0.18282    | 0.18282    |   0.0 |  0.34
Other   |            | 0.01947    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312026.0 ave      312026 max      312026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312026
Ave neighs/atom = 78.006500
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 = 293.184009671351, Press = -9.50933122669685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -15346.53    -15346.53   -15493.652   -15493.652    284.61724    284.61724    59521.171    59521.171    473.75451    473.75451 
    9000   -15340.892   -15340.892   -15493.831   -15493.831    295.87013    295.87013    59557.906    59557.906   -611.58727   -611.58727 
Loop time of 52.1043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.658 ns/day, 14.473 hours/ns, 19.192 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.812     | 51.812     | 51.812     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068261   | 0.068261   | 0.068261   |   0.0 |  0.13
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.20483    | 0.20483    | 0.20483    |   0.0 |  0.39
Other   |            | 0.01872    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312044.0 ave      312044 max      312044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312044
Ave neighs/atom = 78.011000
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 = 292.953421047381, Press = -12.0669247503456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15340.892   -15340.892   -15493.831   -15493.831    295.87013    295.87013    59557.906    59557.906   -611.58727   -611.58727 
   10000   -15342.493   -15342.493   -15493.663   -15493.663    292.44944    292.44944    59499.688    59499.688    1185.3736    1185.3736 
Loop time of 49.7192 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.738 ns/day, 13.811 hours/ns, 20.113 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.438     | 49.438     | 49.438     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078767   | 0.078767   | 0.078767   |   0.0 |  0.16
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.18311    | 0.18311    | 0.18311    |   0.0 |  0.37
Other   |            | 0.01883    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312028.0 ave      312028 max      312028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312028
Ave neighs/atom = 78.007000
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 = 293.069013028254, Press = -12.1659037381001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15342.493   -15342.493   -15493.663   -15493.663    292.44944    292.44944    59499.688    59499.688    1185.3736    1185.3736 
   11000   -15342.378   -15342.378   -15494.323   -15494.323      293.948      293.948    59530.334    59530.334    72.220631    72.220631 
Loop time of 49.9485 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.730 ns/day, 13.875 hours/ns, 20.021 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.673     | 49.673     | 49.673     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058188   | 0.058188   | 0.058188   |   0.0 |  0.12
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.19821    | 0.19821    | 0.19821    |   0.0 |  0.40
Other   |            | 0.01867    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312068.0 ave      312068 max      312068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312068
Ave neighs/atom = 78.017000
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 = 292.905805951624, Press = -2.82310814229772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15342.378   -15342.378   -15494.323   -15494.323      293.948      293.948    59530.334    59530.334    72.220631    72.220631 
   12000    -15344.48    -15344.48   -15496.737   -15496.737    294.55096    294.55096    59589.593    59589.593   -2047.2401   -2047.2401 
Loop time of 50.6453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.706 ns/day, 14.068 hours/ns, 19.745 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.419     | 50.419     | 50.419     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038539   | 0.038539   | 0.038539   |   0.0 |  0.08
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.16871    | 0.16871    | 0.16871    |   0.0 |  0.33
Other   |            | 0.01876    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312072.0 ave      312072 max      312072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312072
Ave neighs/atom = 78.018000
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 = 292.919985253698, Press = -5.69178316373541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15344.48    -15344.48   -15496.737   -15496.737    294.55096    294.55096    59589.593    59589.593   -2047.2401   -2047.2401 
   13000    -15341.68    -15341.68   -15495.162   -15495.162    296.92215    296.92215    59563.191    59563.191   -1118.6592   -1118.6592 
Loop time of 50.7861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.701 ns/day, 14.107 hours/ns, 19.690 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.534     | 50.534     | 50.534     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038516   | 0.038516   | 0.038516   |   0.0 |  0.08
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.19464    | 0.19464    | 0.19464    |   0.0 |  0.38
Other   |            | 0.01884    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 292.946670393393, Press = -10.5990571335339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -15341.68    -15341.68   -15495.162   -15495.162    296.92215    296.92215    59563.191    59563.191   -1118.6592   -1118.6592 
   14000   -15345.092   -15345.092   -15496.593   -15496.593    293.08893    293.08893    59474.957    59474.957    1550.6273    1550.6273 
Loop time of 51.5638 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.676 ns/day, 14.323 hours/ns, 19.393 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.314     | 51.314     | 51.314     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060058   | 0.060058   | 0.060058   |   0.0 |  0.12
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.17075    | 0.17075    | 0.17075    |   0.0 |  0.33
Other   |            | 0.01866    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312036.0 ave      312036 max      312036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312036
Ave neighs/atom = 78.009000
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 = 292.944255460406, Press = -7.34876660914362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15345.092   -15345.092   -15496.593   -15496.593    293.08893    293.08893    59474.957    59474.957    1550.6273    1550.6273 
   15000   -15342.776   -15342.776   -15493.248   -15493.248    291.09977    291.09977    59508.699    59508.699    910.57954    910.57954 
Loop time of 53.2085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.624 ns/day, 14.780 hours/ns, 18.794 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.987     | 52.987     | 52.987     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038967   | 0.038967   | 0.038967   |   0.0 |  0.07
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.16343    | 0.16343    | 0.16343    |   0.0 |  0.31
Other   |            | 0.01883    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312060.0 ave      312060 max      312060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312060
Ave neighs/atom = 78.015000
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 = 293.062680892216, Press = -2.37774855737698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15342.776   -15342.776   -15493.248   -15493.248    291.09977    291.09977    59508.699    59508.699    910.57954    910.57954 
   16000   -15339.241   -15339.241   -15493.613   -15493.613    298.64233    298.64233      59554.9      59554.9   -598.15149   -598.15149 
Loop time of 52.4169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.648 ns/day, 14.560 hours/ns, 19.078 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.117     | 52.117     | 52.117     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058343   | 0.058343   | 0.058343   |   0.0 |  0.11
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.22251    | 0.22251    | 0.22251    |   0.0 |  0.42
Other   |            | 0.01872    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312048.0 ave      312048 max      312048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312048
Ave neighs/atom = 78.012000
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 = 293.046430385343, Press = -3.71074636783378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15339.241   -15339.241   -15493.613   -15493.613    298.64233    298.64233      59554.9      59554.9   -598.15149   -598.15149 
   17000   -15341.932   -15341.932   -15495.872   -15495.872    297.80665    297.80665    59505.197    59505.197    829.34677    829.34677 
Loop time of 52.0331 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.660 ns/day, 14.454 hours/ns, 19.219 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.755     | 51.755     | 51.755     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055746   | 0.055746   | 0.055746   |   0.0 |  0.11
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.20352    | 0.20352    | 0.20352    |   0.0 |  0.39
Other   |            | 0.01915    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312072.0 ave      312072 max      312072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312072
Ave neighs/atom = 78.018000
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 = 293.046713379156, Press = -2.27941905785102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15341.932   -15341.932   -15495.872   -15495.872    297.80665    297.80665    59505.197    59505.197    829.34677    829.34677 
   18000   -15342.935   -15342.935   -15496.252   -15496.252    296.60188    296.60188    59550.721    59550.721   -619.47686   -619.47686 
Loop time of 54.2755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.592 ns/day, 15.077 hours/ns, 18.425 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.903     | 53.903     | 53.903     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059677   | 0.059677   | 0.059677   |   0.0 |  0.11
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.27356    | 0.27356    | 0.27356    |   0.0 |  0.50
Other   |            | 0.03891    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312052.0 ave      312052 max      312052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312052
Ave neighs/atom = 78.013000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59535.0190766109

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0