# 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 3.742339283227921*${_u_distance}
variable latticeconst_converted equal 3.742339283227921*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.74233928322792
Lattice spacing in x,y,z = 3.74234 3.74234 3.74234
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (37.4234 37.4234 37.4234)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203328 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 52411.848285638    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 52411.848285638/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 52411.848285638/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 52411.848285638/(1*1*${_u_distance})
variable      V0_metal equal 52411.848285638/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 52411.848285638*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 52411.848285638 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 17.04 | 17.04 | 17.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -63668.66    -63668.66   -63734.072   -63734.072       253.15       253.15    52411.848    52411.848    1332.7883    1332.7883 
    1000   -64728.845   -64728.845   -64880.446   -64880.446    586.71109    586.71109    52015.403    52015.403    4771.9306    4771.9306 
Loop time of 24.6507 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.505 ns/day, 6.847 hours/ns, 40.567 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.001     | 24.001     | 24.001     |   0.0 | 97.36
Neigh   | 0.33464    | 0.33464    | 0.33464    |   0.0 |  1.36
Comm    | 0.10917    | 0.10917    | 0.10917    |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.18817    | 0.18817    | 0.18817    |   0.0 |  0.76
Other   |            | 0.01768    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16485 ave 16485 max 16485 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:  2.78503e+06 ave 2.78503e+06 max 2.78503e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2785034
Ave neighs/atom = 1392.52
Neighbor list builds = 3
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -64728.845   -64728.845   -64880.446   -64880.446    586.71109    586.71109    52015.403    52015.403    4771.9306    4771.9306 
    2000   -64926.969   -64926.969   -64992.058   -64992.058    251.90093    251.90093    51970.435    51970.435   -1452.6461   -1452.6461 
Loop time of 25.6317 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.371 ns/day, 7.120 hours/ns, 39.014 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.305     | 25.305     | 25.305     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18059    | 0.18059    | 0.18059    |   0.0 |  0.70
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12838    | 0.12838    | 0.12838    |   0.0 |  0.50
Other   |            | 0.01808    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16516 ave 16516 max 16516 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:  2.79008e+06 ave 2.79008e+06 max 2.79008e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2790076
Ave neighs/atom = 1395.04
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -64926.969   -64926.969   -64992.058   -64992.058    251.90093    251.90093    51970.435    51970.435   -1452.6461   -1452.6461 
    3000   -64915.518   -64915.518   -64982.042   -64982.042    257.45476    257.45476    51969.293    51969.293    -659.0401    -659.0401 
Loop time of 23.5147 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.674 ns/day, 6.532 hours/ns, 42.527 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.227     | 23.227     | 23.227     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11004    | 0.11004    | 0.11004    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.13771    | 0.13771    | 0.13771    |   0.0 |  0.59
Other   |            | 0.04017    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16533 ave 16533 max 16533 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:  2.79152e+06 ave 2.79152e+06 max 2.79152e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791524
Ave neighs/atom = 1395.76
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -64915.518   -64915.518   -64982.042   -64982.042    257.45476    257.45476    51969.293    51969.293    -659.0401    -659.0401 
    4000   -64930.729   -64930.729   -65000.541   -65000.541    270.17796    270.17796    51958.589    51958.589    812.83339    812.83339 
Loop time of 30.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.873 ns/day, 8.353 hours/ns, 33.255 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.633     | 29.633     | 29.633     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21137    | 0.21137    | 0.21137    |   0.0 |  0.70
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.18877    | 0.18877    | 0.18877    |   0.0 |  0.63
Other   |            | 0.03828    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16556 ave 16556 max 16556 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:  2.79129e+06 ave 2.79129e+06 max 2.79129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791290
Ave neighs/atom = 1395.64
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) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -64930.729   -64930.729   -65000.541   -65000.541    270.17796    270.17796    51958.589    51958.589    812.83339    812.83339 
    5000   -64929.605   -64929.605   -64993.438   -64993.438    247.03943    247.03943    51968.227    51968.227   -490.01119   -490.01119 
Loop time of 28.6004 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.021 ns/day, 7.945 hours/ns, 34.965 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.24      | 28.24      | 28.24      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17255    | 0.17255    | 0.17255    |   0.0 |  0.60
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16911    | 0.16911    | 0.16911    |   0.0 |  0.59
Other   |            | 0.01834    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16532 ave 16532 max 16532 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:  2.79252e+06 ave 2.79252e+06 max 2.79252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792516
Ave neighs/atom = 1396.26
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 = 261.407068688317, Press = -5.52322281681363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -64929.605   -64929.605   -64993.438   -64993.438    247.03943    247.03943    51968.227    51968.227   -490.01119   -490.01119 
    6000   -64925.528   -64925.528    -64997.52    -64997.52    278.61589    278.61589    51961.432    51961.432    912.05231    912.05231 
Loop time of 33.9584 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.544 ns/day, 9.433 hours/ns, 29.448 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.302     | 33.302     | 33.302     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15368    | 0.15368    | 0.15368    |   0.0 |  0.45
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.34365    | 0.34365    | 0.34365    |   0.0 |  1.01
Other   |            | 0.1587     |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16535 ave 16535 max 16535 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:  2.79164e+06 ave 2.79164e+06 max 2.79164e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791640
Ave neighs/atom = 1395.82
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 = 251.142537372285, Press = 9.74266944452224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -64925.528   -64925.528    -64997.52    -64997.52    278.61589    278.61589    51961.432    51961.432    912.05231    912.05231 
    7000   -64929.955   -64929.955   -64994.429   -64994.429    249.52146    249.52146    51984.631    51984.631   -5436.6178   -5436.6178 
Loop time of 34.9286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.474 ns/day, 9.702 hours/ns, 28.630 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    | 34.4       | 34.4       | 34.4       |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25441    | 0.25441    | 0.25441    |   0.0 |  0.73
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23495    | 0.23495    | 0.23495    |   0.0 |  0.67
Other   |            | 0.03873    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16540 ave 16540 max 16540 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:  2.79226e+06 ave 2.79226e+06 max 2.79226e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792264
Ave neighs/atom = 1396.13
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 = 253.142908562307, Press = 0.276227355847403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -64929.955   -64929.955   -64994.429   -64994.429    249.52146    249.52146    51984.631    51984.631   -5436.6178   -5436.6178 
    8000   -64921.793   -64921.793   -64990.451   -64990.451    265.71337    265.71337    51972.082    51972.082   -1171.5133   -1171.5133 
Loop time of 35.4595 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.437 ns/day, 9.850 hours/ns, 28.201 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.972     | 34.972     | 34.972     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25436    | 0.25436    | 0.25436    |   0.0 |  0.72
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.17422    | 0.17422    | 0.17422    |   0.0 |  0.49
Other   |            | 0.05874    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16541 ave 16541 max 16541 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:  2.79073e+06 ave 2.79073e+06 max 2.79073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2790726
Ave neighs/atom = 1395.36
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.791770957224, Press = -11.0379371537854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -64921.793   -64921.793   -64990.451   -64990.451    265.71337    265.71337    51972.082    51972.082   -1171.5133   -1171.5133 
    9000   -64932.444   -64932.444   -64996.715   -64996.715     248.7372     248.7372    51955.465    51955.465    2549.1187    2549.1187 
Loop time of 34.2889 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.520 ns/day, 9.525 hours/ns, 29.164 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.702     | 33.702     | 33.702     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27419    | 0.27419    | 0.27419    |   0.0 |  0.80
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29422    | 0.29422    | 0.29422    |   0.0 |  0.86
Other   |            | 0.0187     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16546 ave 16546 max 16546 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:  2.79132e+06 ave 2.79132e+06 max 2.79132e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791320
Ave neighs/atom = 1395.66
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 = 253.170786106009, Press = 0.542498851792562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -64932.444   -64932.444   -64996.715   -64996.715     248.7372     248.7372    51955.465    51955.465    2549.1187    2549.1187 
   10000    -64927.19    -64927.19   -64994.491   -64994.491    260.46247    260.46247    51951.446    51951.446     4575.779     4575.779 
Loop time of 33.6963 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.564 ns/day, 9.360 hours/ns, 29.677 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.202     | 33.202     | 33.202     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2329     | 0.2329     | 0.2329     |   0.0 |  0.69
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.20296    | 0.20296    | 0.20296    |   0.0 |  0.60
Other   |            | 0.05862    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16524 ave 16524 max 16524 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:  2.79246e+06 ave 2.79246e+06 max 2.79246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792462
Ave neighs/atom = 1396.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.975001929547, Press = 0.770270775498024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -64927.19    -64927.19   -64994.491   -64994.491    260.46247    260.46247    51951.446    51951.446     4575.779     4575.779 
   11000   -64925.394   -64925.394   -64991.709   -64991.709    256.64934    256.64934    51966.123    51966.123    228.18411    228.18411 
Loop time of 33.9561 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.544 ns/day, 9.432 hours/ns, 29.450 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.497     | 33.497     | 33.497     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29669    | 0.29669    | 0.29669    |   0.0 |  0.87
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14356    | 0.14356    | 0.14356    |   0.0 |  0.42
Other   |            | 0.01869    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16538 ave 16538 max 16538 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:  2.79232e+06 ave 2.79232e+06 max 2.79232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2792318
Ave neighs/atom = 1396.16
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.980431796706, Press = 6.9465726925582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -64925.394   -64925.394   -64991.709   -64991.709    256.64934    256.64934    51966.123    51966.123    228.18411    228.18411 
   12000   -64928.486   -64928.486   -64992.263   -64992.263    246.82206    246.82206     51976.08     51976.08   -2729.6133   -2729.6133 
Loop time of 35.1186 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.460 ns/day, 9.755 hours/ns, 28.475 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    | 34.622     | 34.622     | 34.622     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24347    | 0.24347    | 0.24347    |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2143     | 0.2143     | 0.2143     |   0.0 |  0.61
Other   |            | 0.03865    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16534 ave 16534 max 16534 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:  2.79154e+06 ave 2.79154e+06 max 2.79154e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791538
Ave neighs/atom = 1395.77
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 = 253.007548810634, Press = 0.443213828555387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -64928.486   -64928.486   -64992.263   -64992.263    246.82206    246.82206     51976.08     51976.08   -2729.6133   -2729.6133 
   13000   -64926.619   -64926.619   -64991.628   -64991.628    251.59161    251.59161    51972.647    51972.647   -1339.9098   -1339.9098 
Loop time of 40.0971 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.155 ns/day, 11.138 hours/ns, 24.939 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.492     | 39.492     | 39.492     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25238    | 0.25238    | 0.25238    |   0.0 |  0.63
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.3141     | 0.3141     | 0.3141     |   0.0 |  0.78
Other   |            | 0.03838    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16520 ave 16520 max 16520 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:  2.79156e+06 ave 2.79156e+06 max 2.79156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791562
Ave neighs/atom = 1395.78
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 = 253.001363672722, Press = -3.69783231374732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.06 | 17.06 | 17.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -64926.619   -64926.619   -64991.628   -64991.628    251.59161    251.59161    51972.647    51972.647   -1339.9098   -1339.9098 
   14000   -64932.013   -64932.013   -64997.299   -64997.299    252.66279    252.66279    51949.451    51949.451    5077.3079    5077.3079 
Loop time of 39.0982 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.210 ns/day, 10.861 hours/ns, 25.577 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.533     | 38.533     | 38.533     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24594    | 0.24594    | 0.24594    |   0.0 |  0.63
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2312     | 0.2312     | 0.2312     |   0.0 |  0.59
Other   |            | 0.08836    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16537 ave 16537 max 16537 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:  2.79108e+06 ave 2.79108e+06 max 2.79108e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2791080
Ave neighs/atom = 1395.54
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
51966.379725948

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0