# 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 3.654274336993694*${_u_distance}
variable latticeconst_converted equal 3.654274336993694*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.65427433699369
Lattice spacing in x,y,z = 3.65427 3.65427 3.65427
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5427 36.5427 36.5427)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0202889 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48798.1596979135    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48798.1596979135/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48798.1596979135/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48798.1596979135/(1*1*${_u_distance})
variable      V0_metal equal 48798.1596979135/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48798.1596979135*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48798.1596979135 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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) = 17.59 | 17.59 | 17.59 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11647.969   -11647.969   -11728.884   -11728.884       313.15       313.15     48798.16     48798.16    1771.1116    1771.1116 
    1000   -11790.579   -11790.579   -11888.302   -11888.302    378.19773    378.19773    48657.361    48657.361   -3683.3095   -3683.3095 
Loop time of 44.5007 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.942 ns/day, 12.361 hours/ns, 22.472 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.86      | 42.86      | 42.86      |   0.0 | 96.31
Neigh   | 1.0255     | 1.0255     | 1.0255     |   0.0 |  2.30
Comm    | 0.38083    | 0.38083    | 0.38083    |   0.0 |  0.86
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.19612    | 0.19612    | 0.19612    |   0.0 |  0.44
Other   |            | 0.03848    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17189 ave 17189 max 17189 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:  2.97034e+06 ave 2.97034e+06 max 2.97034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970336
Ave neighs/atom = 1485.17
Neighbor list builds = 5
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11790.579   -11790.579   -11888.302   -11888.302    378.19773    378.19773    48657.361    48657.361   -3683.3095   -3683.3095 
    2000   -11819.687   -11819.687   -11899.364   -11899.364    308.35849    308.35849    48541.831    48541.831    1627.8177    1627.8177 
Loop time of 42.9712 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.011 ns/day, 11.936 hours/ns, 23.271 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.409     | 42.409     | 42.409     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27739    | 0.27739    | 0.27739    |   0.0 |  0.65
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.22603    | 0.22603    | 0.22603    |   0.0 |  0.53
Other   |            | 0.05839    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17215 ave 17215 max 17215 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:  2.96662e+06 ave 2.96662e+06 max 2.96662e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2966622
Ave neighs/atom = 1483.31
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11819.687   -11819.687   -11899.364   -11899.364    308.35849    308.35849    48541.831    48541.831    1627.8177    1627.8177 
    3000   -11812.637   -11812.637   -11894.533   -11894.533    316.94778    316.94778    48568.833    48568.833    1042.8263    1042.8263 
Loop time of 39.3767 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.194 ns/day, 10.938 hours/ns, 25.396 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.844     | 38.844     | 38.844     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3166     | 0.3166     | 0.3166     |   0.0 |  0.80
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1773     | 0.1773     | 0.1773     |   0.0 |  0.45
Other   |            | 0.0385     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17247 ave 17247 max 17247 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:  2.97225e+06 ave 2.97225e+06 max 2.97225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2972246
Ave neighs/atom = 1486.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11812.637   -11812.637   -11894.533   -11894.533    316.94778    316.94778    48568.833    48568.833    1042.8263    1042.8263 
    4000   -11816.197   -11816.197   -11895.194   -11895.194    305.72584    305.72584    48553.675    48553.675    1841.3416    1841.3416 
Loop time of 35.3627 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.443 ns/day, 9.823 hours/ns, 28.278 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    | 34.838     | 34.838     | 34.838     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25736    | 0.25736    | 0.25736    |   0.0 |  0.73
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.24918    | 0.24918    | 0.24918    |   0.0 |  0.70
Other   |            | 0.01829    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17229 ave 17229 max 17229 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:  2.97075e+06 ave 2.97075e+06 max 2.97075e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970754
Ave neighs/atom = 1485.38
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) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11816.197   -11816.197   -11895.194   -11895.194    305.72584    305.72584    48553.675    48553.675    1841.3416    1841.3416 
    5000   -11814.585   -11814.585   -11896.845   -11896.845    318.35348    318.35348    48576.424    48576.424    260.13782    260.13782 
Loop time of 34.8263 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.481 ns/day, 9.674 hours/ns, 28.714 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.202     | 34.202     | 34.202     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33569    | 0.33569    | 0.33569    |   0.0 |  0.96
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.2299     | 0.2299     | 0.2299     |   0.0 |  0.66
Other   |            | 0.05853    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17225 ave 17225 max 17225 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:  2.97153e+06 ave 2.97153e+06 max 2.97153e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2971534
Ave neighs/atom = 1485.77
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 = 315.67097397963, Press = -48.2241409853873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11814.585   -11814.585   -11896.845   -11896.845    318.35348    318.35348    48576.424    48576.424    260.13782    260.13782 
    6000   -11812.547   -11812.547   -11891.963   -11891.963    307.34837    307.34837    48571.002    48571.002    1306.9444    1306.9444 
Loop time of 34.636 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.495 ns/day, 9.621 hours/ns, 28.872 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.169     | 34.169     | 34.169     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23553    | 0.23553    | 0.23553    |   0.0 |  0.68
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19332    | 0.19332    | 0.19332    |   0.0 |  0.56
Other   |            | 0.0386     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17245 ave 17245 max 17245 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:  2.97021e+06 ave 2.97021e+06 max 2.97021e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970210
Ave neighs/atom = 1485.11
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 = 312.571843138281, Press = -2.75597475557166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11812.547   -11812.547   -11891.963   -11891.963    307.34837    307.34837    48571.002    48571.002    1306.9444    1306.9444 
    7000   -11816.695   -11816.695     -11898.7     -11898.7    317.36484    317.36484    48608.737    48608.737   -2360.0775   -2360.0775 
Loop time of 34.4646 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.507 ns/day, 9.573 hours/ns, 29.015 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    | 34.038     | 34.038     | 34.038     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27557    | 0.27557    | 0.27557    |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1326     | 0.1326     | 0.1326     |   0.0 |  0.38
Other   |            | 0.01857    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17231 ave 17231 max 17231 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:  2.97038e+06 ave 2.97038e+06 max 2.97038e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970376
Ave neighs/atom = 1485.19
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 = 313.703267200964, Press = -0.723450039190192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11816.695   -11816.695     -11898.7     -11898.7    317.36484    317.36484    48608.737    48608.737   -2360.0775   -2360.0775 
    8000   -11814.048   -11814.048   -11896.171   -11896.171    317.82276    317.82276    48512.736    48512.736    4332.6032    4332.6032 
Loop time of 35.404 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.440 ns/day, 9.834 hours/ns, 28.245 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.812     | 34.812     | 34.812     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27548    | 0.27548    | 0.27548    |   0.0 |  0.78
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.27804    | 0.27804    | 0.27804    |   0.0 |  0.79
Other   |            | 0.03852    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17239 ave 17239 max 17239 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:  2.96855e+06 ave 2.96855e+06 max 2.96855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2968548
Ave neighs/atom = 1484.27
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 = 313.747035990444, Press = 3.46929387511986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11814.048   -11814.048   -11896.171   -11896.171    317.82276    317.82276    48512.736    48512.736    4332.6032    4332.6032 
    9000   -11815.546   -11815.546   -11895.757   -11895.757    310.42207    310.42207    48620.756    48620.756    -2653.046    -2653.046 
Loop time of 34.7767 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.484 ns/day, 9.660 hours/ns, 28.755 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.297     | 34.297     | 34.297     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25622    | 0.25622    | 0.25622    |   0.0 |  0.74
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20457    | 0.20457    | 0.20457    |   0.0 |  0.59
Other   |            | 0.01842    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17223 ave 17223 max 17223 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:  2.97438e+06 ave 2.97438e+06 max 2.97438e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2974382
Ave neighs/atom = 1487.19
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 = 313.122860552189, Press = -4.77193335919919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11815.546   -11815.546   -11895.757   -11895.757    310.42207    310.42207    48620.756    48620.756    -2653.046    -2653.046 
   10000   -11813.729   -11813.729    -11895.78    -11895.78    317.54774    317.54774    48575.034    48575.034    440.85949    440.85949 
Loop time of 35.2232 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.453 ns/day, 9.784 hours/ns, 28.390 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.674     | 34.674     | 34.674     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27449    | 0.27449    | 0.27449    |   0.0 |  0.78
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25653    | 0.25653    | 0.25653    |   0.0 |  0.73
Other   |            | 0.01855    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17211 ave 17211 max 17211 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:  2.96767e+06 ave 2.96767e+06 max 2.96767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967668
Ave neighs/atom = 1483.83
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 = 313.555537788188, Press = 4.04953503657321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11813.729   -11813.729    -11895.78    -11895.78    317.54774    317.54774    48575.034    48575.034    440.85949    440.85949 
   11000   -11812.304   -11812.304   -11892.997   -11892.997    312.28948    312.28948    48617.964    48617.964   -1921.3512   -1921.3512 
Loop time of 35.0034 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.723 hours/ns, 28.569 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.375     | 34.375     | 34.375     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27604    | 0.27604    | 0.27604    |   0.0 |  0.79
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.33356    | 0.33356    | 0.33356    |   0.0 |  0.95
Other   |            | 0.01828    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17237 ave 17237 max 17237 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:  2.97082e+06 ave 2.97082e+06 max 2.97082e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970818
Ave neighs/atom = 1485.41
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 = 313.561411565903, Press = -3.42699365351769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11812.304   -11812.304   -11892.997   -11892.997    312.28948    312.28948    48617.964    48617.964   -1921.3512   -1921.3512 
   12000   -11815.714   -11815.714   -11896.261   -11896.261    311.72617    311.72617    48567.976    48567.976    606.00784    606.00784 
Loop time of 34.1876 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.527 ns/day, 9.497 hours/ns, 29.250 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    | 33.681     | 33.681     | 33.681     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21525    | 0.21525    | 0.21525    |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21326    | 0.21326    | 0.21326    |   0.0 |  0.62
Other   |            | 0.07848    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17217 ave 17217 max 17217 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:  2.96774e+06 ave 2.96774e+06 max 2.96774e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967736
Ave neighs/atom = 1483.87
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 = 313.249389607381, Press = 4.3030181646702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11815.714   -11815.714   -11896.261   -11896.261    311.72617    311.72617    48567.976    48567.976    606.00784    606.00784 
   13000   -11814.643   -11814.643    -11894.37    -11894.37     308.5514     308.5514    48584.215    48584.215    -11.16857    -11.16857 
Loop time of 34.9479 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 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    | 34.552     | 34.552     | 34.552     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19304    | 0.19304    | 0.19304    |   0.0 |  0.55
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18383    | 0.18383    | 0.18383    |   0.0 |  0.53
Other   |            | 0.01853    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17195 ave 17195 max 17195 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:  2.97071e+06 ave 2.97071e+06 max 2.97071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970710
Ave neighs/atom = 1485.36
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 = 313.057483356489, Press = -1.19989857011611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11814.643   -11814.643    -11894.37    -11894.37     308.5514     308.5514    48584.215    48584.215    -11.16857    -11.16857 
   14000   -11814.567   -11814.567   -11894.405   -11894.405    308.98238    308.98238    48613.603    48613.603   -1944.6098   -1944.6098 
Loop time of 35.4218 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.439 ns/day, 9.839 hours/ns, 28.231 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.806     | 34.806     | 34.806     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23825    | 0.23825    | 0.23825    |   0.0 |  0.67
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29618    | 0.29618    | 0.29618    |   0.0 |  0.84
Other   |            | 0.08153    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17213 ave 17213 max 17213 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:  2.96993e+06 ave 2.96993e+06 max 2.96993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969928
Ave neighs/atom = 1484.96
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 = 312.890568685138, Press = 3.73933877848002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11814.567   -11814.567   -11894.405   -11894.405    308.98238    308.98238    48613.603    48613.603   -1944.6098   -1944.6098 
   15000   -11817.575   -11817.575    -11897.61    -11897.61    309.74518    309.74518    48557.794    48557.794    1156.4007    1156.4007 
Loop time of 34.3669 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.514 ns/day, 9.546 hours/ns, 29.098 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.879     | 33.879     | 33.879     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24547    | 0.24547    | 0.24547    |   0.0 |  0.71
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18353    | 0.18353    | 0.18353    |   0.0 |  0.53
Other   |            | 0.05884    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17207 ave 17207 max 17207 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:  2.96787e+06 ave 2.96787e+06 max 2.96787e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2967870
Ave neighs/atom = 1483.93
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 = 312.871291820298, Press = 0.852216329196771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11817.575   -11817.575    -11897.61    -11897.61    309.74518    309.74518    48557.794    48557.794    1156.4007    1156.4007 
   16000   -11813.804   -11813.804   -11893.566   -11893.566    308.68691    308.68691    48609.118    48609.118   -1566.9292   -1566.9292 
Loop time of 35.1306 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.459 ns/day, 9.758 hours/ns, 28.465 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.705     | 34.705     | 34.705     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18471    | 0.18471    | 0.18471    |   0.0 |  0.53
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16259    | 0.16259    | 0.16259    |   0.0 |  0.46
Other   |            | 0.07835    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17221 ave 17221 max 17221 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:  2.9712e+06 ave 2.9712e+06 max 2.9712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2971204
Ave neighs/atom = 1485.6
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 = 312.687812293072, Press = 0.981501037994366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11813.804   -11813.804   -11893.566   -11893.566    308.68691    308.68691    48609.118    48609.118   -1566.9292   -1566.9292 
   17000   -11815.898   -11815.898   -11897.545   -11897.545    315.98304    315.98304    48532.339    48532.339    2970.8832    2970.8832 
Loop time of 35.8205 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.412 ns/day, 9.950 hours/ns, 27.917 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.293     | 35.293     | 35.293     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25602    | 0.25602    | 0.25602    |   0.0 |  0.71
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23311    | 0.23311    | 0.23311    |   0.0 |  0.65
Other   |            | 0.03834    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17223 ave 17223 max 17223 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:  2.96858e+06 ave 2.96858e+06 max 2.96858e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2968576
Ave neighs/atom = 1484.29
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 = 312.650681123169, Press = 2.41085364408659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11815.898   -11815.898   -11897.545   -11897.545    315.98304    315.98304    48532.339    48532.339    2970.8832    2970.8832 
   18000    -11814.01    -11814.01   -11895.281   -11895.281    314.52918    314.52918    48589.467    48589.467   -466.60877   -466.60877 
Loop time of 34.7363 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.487 ns/day, 9.649 hours/ns, 28.788 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.268     | 34.268     | 34.268     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19572    | 0.19572    | 0.19572    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23356    | 0.23356    | 0.23356    |   0.0 |  0.67
Other   |            | 0.03852    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17239 ave 17239 max 17239 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:  2.973e+06 ave 2.973e+06 max 2.973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2973004
Ave neighs/atom = 1486.5
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 = 312.767037266448, Press = -0.972781006211077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -11814.01    -11814.01   -11895.281   -11895.281    314.52918    314.52918    48589.467    48589.467   -466.60877   -466.60877 
   19000   -11810.366   -11810.366   -11893.979   -11893.979    323.58915    323.58915    48572.522    48572.522    999.46197    999.46197 
Loop time of 35.0258 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.467 ns/day, 9.729 hours/ns, 28.550 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    | 34.505     | 34.505     | 34.505     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25862    | 0.25862    | 0.25862    |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24327    | 0.24327    | 0.24327    |   0.0 |  0.69
Other   |            | 0.01855    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17227 ave 17227 max 17227 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:  2.96936e+06 ave 2.96936e+06 max 2.96936e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2969364
Ave neighs/atom = 1484.68
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 = 312.874147008054, Press = 3.47926955764724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11810.366   -11810.366   -11893.979   -11893.979    323.58915    323.58915    48572.522    48572.522    999.46197    999.46197 
   20000   -11816.187   -11816.187   -11897.834   -11897.834    315.98274    315.98274    48568.113    48568.113    461.36554    461.36554 
Loop time of 37.2285 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.321 ns/day, 10.341 hours/ns, 26.861 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.775     | 36.775     | 36.775     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1757     | 0.1757     | 0.1757     |   0.0 |  0.47
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23941    | 0.23941    | 0.23941    |   0.0 |  0.64
Other   |            | 0.03879    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17247 ave 17247 max 17247 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:  2.97029e+06 ave 2.97029e+06 max 2.97029e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970294
Ave neighs/atom = 1485.15
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 = 313.044218410608, Press = -0.874644075173235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11816.187   -11816.187   -11897.834   -11897.834    315.98274    315.98274    48568.113    48568.113    461.36554    461.36554 
   21000   -11814.487   -11814.487    -11896.77    -11896.77     318.4448     318.4448    48575.014    48575.014    184.48599    184.48599 
Loop time of 39.0346 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.213 ns/day, 10.843 hours/ns, 25.618 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.57      | 38.57      | 38.57      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19569    | 0.19569    | 0.19569    |   0.0 |  0.50
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23076    | 0.23076    | 0.23076    |   0.0 |  0.59
Other   |            | 0.03852    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17229 ave 17229 max 17229 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:  2.97025e+06 ave 2.97025e+06 max 2.97025e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970246
Ave neighs/atom = 1485.12
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.164031083795, Press = 0.855859474396665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 17.97 | 17.97 | 17.97 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11814.487   -11814.487    -11896.77    -11896.77     318.4448     318.4448    48575.014    48575.014    184.48599    184.48599 
   22000   -11817.438   -11817.438   -11897.826   -11897.826     311.1096     311.1096     48574.34     48574.34     163.1934     163.1934 
Loop time of 40.3975 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.139 ns/day, 11.222 hours/ns, 24.754 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.795     | 39.795     | 39.795     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23559    | 0.23559    | 0.23559    |   0.0 |  0.58
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25814    | 0.25814    | 0.25814    |   0.0 |  0.64
Other   |            | 0.1083     |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17221 ave 17221 max 17221 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:  2.97018e+06 ave 2.97018e+06 max 2.97018e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2970180
Ave neighs/atom = 1485.09
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48581.153910005

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0