# 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 3.917371571063995*${_u_distance}
variable latticeconst_converted equal 3.917371571063995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737157106399
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
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 (39.173716 39.173716 39.173716)
  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 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.200756225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.200756225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.200756225 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 = 13 13 13
  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) = 4.613 | 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 
       0   -22928.467   -22928.467       -23080       -23080       293.15       293.15    60115.201    60115.201    2692.3777    2692.3777 
    1000   -22768.752   -22768.752   -22929.582   -22929.582    311.13782    311.13782    60647.371    60647.371   -89.208659   -89.208659 
Loop time of 50.1666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.722 ns/day, 13.935 hours/ns, 19.934 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.906     | 49.906     | 49.906     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038245   | 0.038245   | 0.038245   |   0.0 |  0.08
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.20304    | 0.20304    | 0.20304    |   0.0 |  0.40
Other   |            | 0.01904    |            |       |  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   -22768.752   -22768.752   -22929.582   -22929.582    311.13782    311.13782    60647.371    60647.371   -89.208659   -89.208659 
    2000   -22777.151   -22777.151   -22933.308   -22933.308    302.09624    302.09624    60659.733    60659.733   -1364.6656   -1364.6656 
Loop time of 49.7442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.737 ns/day, 13.818 hours/ns, 20.103 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.529     | 49.529     | 49.529     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03827    | 0.03827    | 0.03827    |   0.0 |  0.08
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.15769    | 0.15769    | 0.15769    |   0.0 |  0.32
Other   |            | 0.01899    |            |       |  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:      311964.0 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991000
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   -22777.151   -22777.151   -22933.308   -22933.308    302.09624    302.09624    60659.733    60659.733   -1364.6656   -1364.6656 
    3000   -22778.632   -22778.632   -22933.568   -22933.568    299.73463    299.73463    60671.347    60671.347   -2001.8152   -2001.8152 
Loop time of 51.6002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.327     | 51.327     | 51.327     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038026   | 0.038026   | 0.038026   |   0.0 |  0.07
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.21566    | 0.21566    | 0.21566    |   0.0 |  0.42
Other   |            | 0.019      |            |       |  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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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   -22778.632   -22778.632   -22933.568   -22933.568    299.73463    299.73463    60671.347    60671.347   -2001.8152   -2001.8152 
    4000   -22774.074   -22774.074   -22931.335   -22931.335    304.23199    304.23199    60585.726    60585.726    2642.9204    2642.9204 
Loop time of 49.7991 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.735 ns/day, 13.833 hours/ns, 20.081 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.514     | 49.514     | 49.514     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060724   | 0.060724   | 0.060724   |   0.0 |  0.12
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.20508    | 0.20508    | 0.20508    |   0.0 |  0.41
Other   |            | 0.01909    |            |       |  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:      311968.0 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992000
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   -22774.074   -22774.074   -22931.335   -22931.335    304.23199    304.23199    60585.726    60585.726    2642.9204    2642.9204 
    5000   -22778.839   -22778.839   -22927.907   -22927.907     288.3812     288.3812    60654.154    60654.154   -502.07811   -502.07811 
Loop time of 45.8375 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.885 ns/day, 12.733 hours/ns, 21.816 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.612     | 45.612     | 45.612     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048281   | 0.048281   | 0.048281   |   0.0 |  0.11
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.15766    | 0.15766    | 0.15766    |   0.0 |  0.34
Other   |            | 0.01916    |            |       |  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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 296.183637019295, Press = 188.057516955899
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   -22778.839   -22778.839   -22927.907   -22927.907     288.3812     288.3812    60654.154    60654.154   -502.07811   -502.07811 
    6000   -22778.061   -22778.061   -22931.269   -22931.269    296.39023    296.39023    60633.757    60633.757    136.72948    136.72948 
Loop time of 45.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.547 hours/ns, 22.139 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.936     | 44.936     | 44.936     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038178   | 0.038178   | 0.038178   |   0.0 |  0.08
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.17623    | 0.17623    | 0.17623    |   0.0 |  0.39
Other   |            | 0.01932    |            |       |  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:      311956.0 ave      311956 max      311956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311956
Ave neighs/atom = 77.989000
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 = 293.579279315893, Press = 49.0079298628601
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   -22778.061   -22778.061   -22931.269   -22931.269    296.39023    296.39023    60633.757    60633.757    136.72948    136.72948 
    7000   -22775.928   -22775.928   -22927.187   -22927.187    292.62024    292.62024    60613.362    60613.362    1571.1517    1571.1517 
Loop time of 48.8169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.770 ns/day, 13.560 hours/ns, 20.485 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.596     | 48.596     | 48.596     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038293   | 0.038293   | 0.038293   |   0.0 |  0.08
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.16335    | 0.16335    | 0.16335    |   0.0 |  0.33
Other   |            | 0.019      |            |       |  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:      311968.0 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992000
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 = 293.010404888239, Press = 18.8566598903726
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   -22775.928   -22775.928   -22927.187   -22927.187    292.62024    292.62024    60613.362    60613.362    1571.1517    1571.1517 
    8000   -22777.617   -22777.617   -22928.377   -22928.377    291.65423    291.65423    60638.935    60638.935    349.26704    349.26704 
Loop time of 67.1321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.287 ns/day, 18.648 hours/ns, 14.896 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.764     | 66.764     | 66.764     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098211   | 0.098211   | 0.098211   |   0.0 |  0.15
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.24967    | 0.24967    | 0.24967    |   0.0 |  0.37
Other   |            | 0.02032    |            |       |  0.03

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:      311954.0 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.988500
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 = 293.339274548814, Press = 4.40990980989292
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   -22777.617   -22777.617   -22928.377   -22928.377    291.65423    291.65423    60638.935    60638.935    349.26704    349.26704 
    9000   -22779.149   -22779.149   -22931.341   -22931.341    294.42599    294.42599    60623.183    60623.183    608.21402    608.21402 
Loop time of 64.7343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.982 hours/ns, 15.448 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.439     | 64.439     | 64.439     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061078   | 0.061078   | 0.061078   |   0.0 |  0.09
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.21456    | 0.21456    | 0.21456    |   0.0 |  0.33
Other   |            | 0.0193     |            |       |  0.03

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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 293.080790556228, Press = 18.4693942596935
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   -22779.149   -22779.149   -22931.341   -22931.341    294.42599    294.42599    60623.183    60623.183    608.21402    608.21402 
   10000   -22776.631   -22776.631    -22927.23    -22927.23    291.34346    291.34346     60626.95     60626.95    958.33519    958.33519 
Loop time of 64.5143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.921 hours/ns, 15.500 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.134     | 64.134     | 64.134     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083805   | 0.083805   | 0.083805   |   0.0 |  0.13
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27744    | 0.27744    | 0.27744    |   0.0 |  0.43
Other   |            | 0.01886    |            |       |  0.03

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:      311958.0 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.989500
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 = 293.264855272231, Press = 9.73182398275506
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   -22776.631   -22776.631    -22927.23    -22927.23    291.34346    291.34346     60626.95     60626.95    958.33519    958.33519 
   11000   -22777.834   -22777.834   -22930.387   -22930.387    295.12393    295.12393    60637.166    60637.166    161.08563    161.08563 
Loop time of 64.8627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.017 hours/ns, 15.417 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.421     | 64.421     | 64.421     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078627   | 0.078627   | 0.078627   |   0.0 |  0.12
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.32451    | 0.32451    | 0.32451    |   0.0 |  0.50
Other   |            | 0.03902    |            |       |  0.06

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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 293.201584091127, Press = 0.566868573079696
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   -22777.834   -22777.834   -22930.387   -22930.387    295.12393    295.12393    60637.166    60637.166    161.08563    161.08563 
   12000   -22779.803   -22779.803   -22928.372   -22928.372    287.41744    287.41744    60655.894    60655.894   -494.19772   -494.19772 
Loop time of 64.9775 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.049 hours/ns, 15.390 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.663     | 64.663     | 64.663     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078575   | 0.078575   | 0.078575   |   0.0 |  0.12
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.21711    | 0.21711    | 0.21711    |   0.0 |  0.33
Other   |            | 0.01889    |            |       |  0.03

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:      311974.0 ave      311974 max      311974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311974
Ave neighs/atom = 77.993500
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 = 293.068827936736, Press = 0.598430591794323
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   -22779.803   -22779.803   -22928.372   -22928.372    287.41744    287.41744    60655.894    60655.894   -494.19772   -494.19772 
   13000   -22774.769   -22774.769   -22929.575   -22929.575    299.48417    299.48417    60666.891    60666.891   -1109.7721   -1109.7721 
Loop time of 64.0562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.793 hours/ns, 15.611 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.769     | 63.769     | 63.769     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053675   | 0.053675   | 0.053675   |   0.0 |  0.08
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.2142     | 0.2142     | 0.2142     |   0.0 |  0.33
Other   |            | 0.01898    |            |       |  0.03

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:      311960.0 ave      311960 max      311960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311960
Ave neighs/atom = 77.990000
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 = 292.895154100255, Press = 2.97212535957784
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   -22774.769   -22774.769   -22929.575   -22929.575    299.48417    299.48417    60666.891    60666.891   -1109.7721   -1109.7721 
   14000   -22776.069   -22776.069    -22931.11    -22931.11    299.93758    299.93758    60645.649    60645.649   -333.25577   -333.25577 
Loop time of 65.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.281 hours/ns, 15.195 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.435     | 65.435     | 65.435     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058291   | 0.058291   | 0.058291   |   0.0 |  0.09
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.2823     | 0.2823     | 0.2823     |   0.0 |  0.43
Other   |            | 0.03576    |            |       |  0.05

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:      311966.0 ave      311966 max      311966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311966
Ave neighs/atom = 77.991500
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 = 292.928120271924, Press = 3.43328418078739
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   -22776.069   -22776.069    -22931.11    -22931.11    299.93758    299.93758    60645.649    60645.649   -333.25577   -333.25577 
   15000   -22775.274   -22775.274   -22927.243   -22927.243    293.99362    293.99362    60636.627    60636.627    639.39467    639.39467 
Loop time of 65.8434 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.290 hours/ns, 15.188 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.431     | 65.431     | 65.431     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059223   | 0.059223   | 0.059223   |   0.0 |  0.09
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.31428    | 0.31428    | 0.31428    |   0.0 |  0.48
Other   |            | 0.03923    |            |       |  0.06

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:      311962.0 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.990500
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 = 292.975465458603, Press = 3.57141664046803
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   -22775.274   -22775.274   -22927.243   -22927.243    293.99362    293.99362    60636.627    60636.627    639.39467    639.39467 
   16000   -22779.529   -22779.529   -22929.131   -22929.131    289.41445    289.41445    60593.727    60593.727    2224.7766    2224.7766 
Loop time of 57.488 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.503 ns/day, 15.969 hours/ns, 17.395 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.183     | 57.183     | 57.183     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058579   | 0.058579   | 0.058579   |   0.0 |  0.10
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.22682    | 0.22682    | 0.22682    |   0.0 |  0.39
Other   |            | 0.0191     |            |       |  0.03

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:      311976.0 ave      311976 max      311976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311976
Ave neighs/atom = 77.994000
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 = 292.98163836849, Press = 4.85489714015684
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   -22779.529   -22779.529   -22929.131   -22929.131    289.41445    289.41445    60593.727    60593.727    2224.7766    2224.7766 
   17000   -22770.566   -22770.566   -22926.768   -22926.768    302.18335    302.18335    60605.648    60605.648     2051.783     2051.783 
Loop time of 56.7084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.752 hours/ns, 17.634 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.418     | 56.418     | 56.418     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03927    | 0.03927    | 0.03927    |   0.0 |  0.07
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.2327     | 0.2327     | 0.2327     |   0.0 |  0.41
Other   |            | 0.0188     |            |       |  0.03

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:      311960.0 ave      311960 max      311960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311960
Ave neighs/atom = 77.990000
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 = 293.071858619106, Press = 2.37458056478061
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   -22770.566   -22770.566   -22926.768   -22926.768    302.18335    302.18335    60605.648    60605.648     2051.783     2051.783 
   18000   -22776.443   -22776.443   -22926.856   -22926.856    290.98573    290.98573    60592.958    60592.958    2619.6725    2619.6725 
Loop time of 55.6203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.553 ns/day, 15.450 hours/ns, 17.979 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.355     | 55.355     | 55.355     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038423   | 0.038423   | 0.038423   |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.20784    | 0.20784    | 0.20784    |   0.0 |  0.37
Other   |            | 0.019      |            |       |  0.03

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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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
60642.3113707184

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0