# 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 3.92180147767067*${_u_distance}
variable latticeconst_converted equal 3.92180147767067*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92180147767067
Lattice spacing in x,y,z = 3.9218 3.9218 3.9218
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.218 39.218 39.218)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000464916 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Pt
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 60319.3728502665    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60319.3728502665/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60319.3728502665/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60319.3728502665/(1*1*${_u_distance})
variable      V0_metal equal 60319.3728502665/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60319.3728502665*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60319.3728502665 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23269.742   -23269.742   -23400.598   -23400.598       253.15       253.15    60319.373    60319.373    2316.9974    2316.9974 
    1000   -23124.787   -23124.787   -23262.551   -23262.551    266.51326    266.51326    61015.257    61015.257    389.59283    389.59283 
Loop time of 71.1125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.753 hours/ns, 14.062 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.721     | 70.721     | 70.721     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059873   | 0.059873   | 0.059873   |   0.0 |  0.08
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.29201    | 0.29201    | 0.29201    |   0.0 |  0.41
Other   |            | 0.03958    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -23124.787   -23124.787   -23262.551   -23262.551    266.51326    266.51326    61015.257    61015.257    389.59283    389.59283 
    2000   -23139.237   -23139.237   -23270.995   -23270.995    254.89532    254.89532    60983.045    60983.045    23.759552    23.759552 
Loop time of 75.4476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.145 ns/day, 20.958 hours/ns, 13.254 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.729     | 74.729     | 74.729     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14005    | 0.14005    | 0.14005    |   0.0 |  0.19
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.49806    | 0.49806    | 0.49806    |   0.0 |  0.66
Other   |            | 0.08011    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535154 ave 535154 max 535154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535154
Ave neighs/atom = 133.788
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -23139.237   -23139.237   -23270.995   -23270.995    254.89532    254.89532    60983.045    60983.045    23.759552    23.759552 
    3000   -23129.995   -23129.995    -23263.06    -23263.06     257.4243     257.4243      61033.8      61033.8   -506.19536   -506.19536 
Loop time of 71.2539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.793 hours/ns, 14.034 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.748     | 70.748     | 70.748     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099786   | 0.099786   | 0.099786   |   0.0 |  0.14
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38671    | 0.38671    | 0.38671    |   0.0 |  0.54
Other   |            | 0.0198     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535526 ave 535526 max 535526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535526
Ave neighs/atom = 133.881
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -23129.995   -23129.995    -23263.06    -23263.06     257.4243     257.4243      61033.8      61033.8   -506.19536   -506.19536 
    4000   -23140.647   -23140.647   -23271.512   -23271.512     253.1676     253.1676    60969.398    60969.398     485.1292     485.1292 
Loop time of 69.5612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.323 hours/ns, 14.376 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    | 69.065     | 69.065     | 69.065     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.35625    | 0.35625    | 0.35625    |   0.0 |  0.51
Other   |            | 0.04007    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535310 ave 535310 max 535310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535310
Ave neighs/atom = 133.827
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -23140.647   -23140.647   -23271.512   -23271.512     253.1676     253.1676    60969.398    60969.398     485.1292     485.1292 
    5000   -23130.617   -23130.617   -23266.146   -23266.146     262.1897     262.1897    61028.015    61028.015   -803.55492   -803.55492 
Loop time of 80.0421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.234 hours/ns, 12.493 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.413     | 79.413     | 79.413     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099674   | 0.099674   | 0.099674   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46959    | 0.46959    | 0.46959    |   0.0 |  0.59
Other   |            | 0.05966    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535584 ave 535584 max 535584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535584
Ave neighs/atom = 133.896
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 = 257.186320385153, Press = 46.0681940896419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -23130.617   -23130.617   -23266.146   -23266.146     262.1897     262.1897    61028.015    61028.015   -803.55492   -803.55492 
    6000   -23139.072   -23139.072   -23269.328   -23269.328    251.98958    251.98958    60985.495    60985.495    197.53573    197.53573 
Loop time of 82.1056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.807 hours/ns, 12.179 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.569     | 81.569     | 81.569     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10677    | 0.10677    | 0.10677    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39032    | 0.39032    | 0.39032    |   0.0 |  0.48
Other   |            | 0.03989    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  535438 ave 535438 max 535438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535438
Ave neighs/atom = 133.859
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 = 253.605004330594, Press = -11.3342882768062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -23139.072   -23139.072   -23269.328   -23269.328    251.98958    251.98958    60985.495    60985.495    197.53573    197.53573 
    7000   -23132.102   -23132.102   -23263.176   -23263.176    253.57234    253.57234    61021.014    61021.014    62.187856    62.187856 
Loop time of 73.9692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.547 hours/ns, 13.519 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.389     | 73.389     | 73.389     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099326   | 0.099326   | 0.099326   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44005    | 0.44005    | 0.44005    |   0.0 |  0.59
Other   |            | 0.04051    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535492 ave 535492 max 535492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535492
Ave neighs/atom = 133.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.180062505968, Press = 5.1840614970305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -23132.102   -23132.102   -23263.176   -23263.176    253.57234    253.57234    61021.014    61021.014    62.187856    62.187856 
    8000   -23137.642   -23137.642   -23266.055   -23266.055    248.42416    248.42416     61018.49     61018.49   -540.28337   -540.28337 
Loop time of 76.3915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.220 hours/ns, 13.090 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.852     | 75.852     | 75.852     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079798   | 0.079798   | 0.079798   |   0.0 |  0.10
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41981    | 0.41981    | 0.41981    |   0.0 |  0.55
Other   |            | 0.03968    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535356 ave 535356 max 535356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535356
Ave neighs/atom = 133.839
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 = 253.263636466293, Press = -8.61728370020897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -23137.642   -23137.642   -23266.055   -23266.055    248.42416    248.42416     61018.49     61018.49   -540.28337   -540.28337 
    9000   -23134.963   -23134.963   -23267.483   -23267.483    256.36981    256.36981    61034.845    61034.845   -1558.2214   -1558.2214 
Loop time of 72.4979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.138 hours/ns, 13.794 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.959     | 71.959     | 71.959     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059595   | 0.059595   | 0.059595   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45982    | 0.45982    | 0.45982    |   0.0 |  0.63
Other   |            | 0.01983    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535364 ave 535364 max 535364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535364
Ave neighs/atom = 133.841
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
61004.4184628114

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0