# 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 3.323440745472908*${_u_distance}
variable latticeconst_converted equal 3.323440745472908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344074547291
Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Ta
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_000
pair_coeff * * Ta
#=== END kim_interactions ====================================


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 36708.2617731808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2617731808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2617731808 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16066.005   -16066.005    -16146.92    -16146.92       313.15       313.15    36708.262    36708.262    2354.4198    2354.4198 
    1000   -15981.273   -15981.273   -16062.964   -16062.964    316.15331    316.15331     36860.71     36860.71    37.776688    37.776688 
Loop time of 88.568 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.976 ns/day, 24.602 hours/ns, 11.291 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.36      | 88.36      | 88.36      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025124   | 0.025124   | 0.025124   |   0.0 |  0.03
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.17159    | 0.17159    | 0.17159    |   0.0 |  0.19
Other   |            | 0.01083    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15981.273   -15981.273   -16062.964   -16062.964    316.15331    316.15331     36860.71     36860.71    37.776688    37.776688 
    2000   -15982.363   -15982.363     -16063.8     -16063.8    315.17095    315.17095    36864.864    36864.864   -354.58073   -354.58073 
Loop time of 82.4075 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.048 ns/day, 22.891 hours/ns, 12.135 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.164     | 82.164     | 82.164     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045665   | 0.045665   | 0.045665   |   0.0 |  0.06
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.18633    | 0.18633    | 0.18633    |   0.0 |  0.23
Other   |            | 0.01097    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211994.0 ave      211994 max      211994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211994
Ave neighs/atom = 105.99700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15982.363   -15982.363     -16063.8     -16063.8    315.17095    315.17095    36864.864    36864.864   -354.58073   -354.58073 
    3000   -15983.323   -15983.323   -16067.208   -16067.208    324.64377    324.64377    36819.196    36819.196    1622.0508    1622.0508 
Loop time of 85.5398 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.010 ns/day, 23.761 hours/ns, 11.690 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.357     | 85.357     | 85.357     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025749   | 0.025749   | 0.025749   |   0.0 |  0.03
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.14612    | 0.14612    | 0.14612    |   0.0 |  0.17
Other   |            | 0.011      |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211962.0 ave      211962 max      211962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211962
Ave neighs/atom = 105.98100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15983.323   -15983.323   -16067.208   -16067.208    324.64377    324.64377    36819.196    36819.196    1622.0508    1622.0508 
    4000   -15986.303   -15986.303   -16068.643   -16068.643    318.66471    318.66471    36799.956    36799.956    2253.3661    2253.3661 
Loop time of 84.1205 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.027 ns/day, 23.367 hours/ns, 11.888 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.878     | 83.878     | 83.878     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025887   | 0.025887   | 0.025887   |   0.0 |  0.03
Output  | 4.01e-05   | 4.01e-05   | 4.01e-05   |   0.0 |  0.00
Modify  | 0.20525    | 0.20525    | 0.20525    |   0.0 |  0.24
Other   |            | 0.01094    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212400.0 ave      212400 max      212400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212400
Ave neighs/atom = 106.20000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15986.303   -15986.303   -16068.643   -16068.643    318.66471    318.66471    36799.956    36799.956    2253.3661    2253.3661 
    5000   -15981.876   -15981.876   -16067.899   -16067.899    332.91707    332.91707    36820.391    36820.391    1681.6956    1681.6956 
Loop time of 81.6858 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.058 ns/day, 22.690 hours/ns, 12.242 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.522     | 81.522     | 81.522     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025608   | 0.025608   | 0.025608   |   0.0 |  0.03
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.1269     | 0.1269     | 0.1269     |   0.0 |  0.16
Other   |            | 0.01102    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212410.0 ave      212410 max      212410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212410
Ave neighs/atom = 106.20500
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 = 307.165648124883, Press = -845.795356474619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15981.876   -15981.876   -16067.899   -16067.899    332.91707    332.91707    36820.391    36820.391    1681.6956    1681.6956 
    6000   -15983.938   -15983.938   -16071.506   -16071.506    338.89502    338.89502    36855.461    36855.461   -663.55807   -663.55807 
Loop time of 86.5574 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.998 ns/day, 24.044 hours/ns, 11.553 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.289     | 86.289     | 86.289     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045822   | 0.045822   | 0.045822   |   0.0 |  0.05
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.21135    | 0.21135    | 0.21135    |   0.0 |  0.24
Other   |            | 0.01103    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212552.0 ave      212552 max      212552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212552
Ave neighs/atom = 106.27600
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 = 313.445015445379, Press = -69.9618662402166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15983.938   -15983.938   -16071.506   -16071.506    338.89502    338.89502    36855.461    36855.461   -663.55807   -663.55807 
    7000    -15987.61    -15987.61   -16062.364   -16062.364    289.30573    289.30573    36862.049    36862.049   -320.70548   -320.70548 
Loop time of 85.2658 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.013 ns/day, 23.685 hours/ns, 11.728 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.069     | 85.069     | 85.069     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025529   | 0.025529   | 0.025529   |   0.0 |  0.03
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.1606     | 0.1606     | 0.1606     |   0.0 |  0.19
Other   |            | 0.01107    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212300.0 ave      212300 max      212300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212300
Ave neighs/atom = 106.15000
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 = 312.862732748599, Press = 2.21329826254203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -15987.61    -15987.61   -16062.364   -16062.364    289.30573    289.30573    36862.049    36862.049   -320.70548   -320.70548 
    8000   -15982.703   -15982.703    -16068.16    -16068.16    330.72738    330.72738    36871.155    36871.155   -1067.8107   -1067.8107 
Loop time of 84.4332 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.023 ns/day, 23.454 hours/ns, 11.844 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    | 84.256     | 84.256     | 84.256     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025718   | 0.025718   | 0.025718   |   0.0 |  0.03
Output  | 2.28e-05   | 2.28e-05   | 2.28e-05   |   0.0 |  0.00
Modify  | 0.14038    | 0.14038    | 0.14038    |   0.0 |  0.17
Other   |            | 0.01098    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211500.0 ave      211500 max      211500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211500
Ave neighs/atom = 105.75000
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 = 312.659573806614, Press = -14.4735496400278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15982.703   -15982.703    -16068.16    -16068.16    330.72738    330.72738    36871.155    36871.155   -1067.8107   -1067.8107 
    9000   -15984.502   -15984.502    -16065.41    -16065.41    313.12563    313.12563    36822.426    36822.426    1497.5398    1497.5398 
Loop time of 84.3452 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.024 ns/day, 23.429 hours/ns, 11.856 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.126     | 84.126     | 84.126     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045613   | 0.045613   | 0.045613   |   0.0 |  0.05
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.16284    | 0.16284    | 0.16284    |   0.0 |  0.19
Other   |            | 0.01104    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212022.0 ave      212022 max      212022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212022
Ave neighs/atom = 106.01100
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 = 312.756384062541, Press = -14.3195719679818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15984.502   -15984.502    -16065.41    -16065.41    313.12563    313.12563    36822.426    36822.426    1497.5398    1497.5398 
   10000     -15983.4     -15983.4   -16065.083   -16065.083    316.12009    316.12009    36888.212    36888.212   -1876.3408   -1876.3408 
Loop time of 87.7969 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.984 ns/day, 24.388 hours/ns, 11.390 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.51      | 87.51      | 87.51      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065545   | 0.065545   | 0.065545   |   0.0 |  0.07
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.21074    | 0.21074    | 0.21074    |   0.0 |  0.24
Other   |            | 0.01101    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212456.0 ave      212456 max      212456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212456
Ave neighs/atom = 106.22800
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 = 312.30598438739, Press = -5.53264427585989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000     -15983.4     -15983.4   -16065.083   -16065.083    316.12009    316.12009    36888.212    36888.212   -1876.3408   -1876.3408 
   11000   -15984.004   -15984.004   -16063.858   -16063.858    309.04427    309.04427    36841.049    36841.049    688.84194    688.84194 
Loop time of 84.9963 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.017 ns/day, 23.610 hours/ns, 11.765 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.83      | 84.83      | 84.83      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025326   | 0.025326   | 0.025326   |   0.0 |  0.03
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.12965    | 0.12965    | 0.12965    |   0.0 |  0.15
Other   |            | 0.01088    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211658.0 ave      211658 max      211658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211658
Ave neighs/atom = 105.82900
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 = 312.643665570258, Press = 4.34004427547402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15984.004   -15984.004   -16063.858   -16063.858    309.04427    309.04427    36841.049    36841.049    688.84194    688.84194 
   12000   -15980.054   -15980.054   -16062.662   -16062.662    319.70284    319.70284    36840.956    36840.956    1001.5793    1001.5793 
Loop time of 87.1222 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.992 ns/day, 24.201 hours/ns, 11.478 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.907     | 86.907     | 86.907     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046053   | 0.046053   | 0.046053   |   0.0 |  0.05
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.15846    | 0.15846    | 0.15846    |   0.0 |  0.18
Other   |            | 0.01106    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212328.0 ave      212328 max      212328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212328
Ave neighs/atom = 106.16400
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 = 312.572179415084, Press = -3.54750655859841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15980.054   -15980.054   -16062.662   -16062.662    319.70284    319.70284    36840.956    36840.956    1001.5793    1001.5793 
   13000   -15981.612   -15981.612   -16065.835   -16065.835    325.95302    325.95302    36861.905    36861.905   -451.01502   -451.01502 
Loop time of 75.3101 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.147 ns/day, 20.919 hours/ns, 13.278 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.04      | 75.04      | 75.04      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046276   | 0.046276   | 0.046276   |   0.0 |  0.06
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.21305    | 0.21305    | 0.21305    |   0.0 |  0.28
Other   |            | 0.01082    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211956.0 ave      211956 max      211956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211956
Ave neighs/atom = 105.97800
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 = 313.193873796063, Press = 0.690901076246317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15981.612   -15981.612   -16065.835   -16065.835    325.95302    325.95302    36861.905    36861.905   -451.01502   -451.01502 
   14000   -15983.388   -15983.388   -16063.437   -16063.437    309.79765    309.79765    36822.221    36822.221    1961.7667    1961.7667 
Loop time of 79.8883 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.191 hours/ns, 12.517 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.682     | 79.682     | 79.682     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045635   | 0.045635   | 0.045635   |   0.0 |  0.06
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.1352     | 0.1352     | 0.1352     |   0.0 |  0.17
Other   |            | 0.02564    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211838.0 ave      211838 max      211838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211838
Ave neighs/atom = 105.91900
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 = 313.346114800703, Press = 4.71502778437459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15983.388   -15983.388   -16063.437   -16063.437    309.79765    309.79765    36822.221    36822.221    1961.7667    1961.7667 
   15000   -15987.974   -15987.974   -16070.533   -16070.533    319.51149    319.51149    36830.229    36830.229    852.40459    852.40459 
Loop time of 105.369 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.269 hours/ns, 9.490 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.06     | 105.06     | 105.06     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025749   | 0.025749   | 0.025749   |   0.0 |  0.02
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.25016    | 0.25016    | 0.25016    |   0.0 |  0.24
Other   |            | 0.03106    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212532.0 ave      212532 max      212532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212532
Ave neighs/atom = 106.26600
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 = 313.093915316075, Press = -4.27507479789044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15987.974   -15987.974   -16070.533   -16070.533    319.51149    319.51149    36830.229    36830.229    852.40459    852.40459 
   16000   -15980.164   -15980.164   -16063.931   -16063.931    324.18469    324.18469    36859.879    36859.879   -80.507785   -80.507785 
Loop time of 103.19 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.837 ns/day, 28.664 hours/ns, 9.691 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.88     | 102.88     | 102.88     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055148   | 0.055148   | 0.055148   |   0.0 |  0.05
Output  | 8.04e-05   | 8.04e-05   | 8.04e-05   |   0.0 |  0.00
Modify  | 0.24176    | 0.24176    | 0.24176    |   0.0 |  0.23
Other   |            | 0.01078    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212514.0 ave      212514 max      212514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212514
Ave neighs/atom = 106.25700
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 = 313.066461732601, Press = -0.994804285421181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15980.164   -15980.164   -16063.931   -16063.931    324.18469    324.18469    36859.879    36859.879   -80.507785   -80.507785 
   17000   -15986.807   -15986.807   -16064.018   -16064.018    298.81384    298.81384    36861.012    36861.012   -487.33109   -487.33109 
Loop time of 102.969 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.603 hours/ns, 9.712 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.7      | 102.7      | 102.7      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045244   | 0.045244   | 0.045244   |   0.0 |  0.04
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.21542    | 0.21542    | 0.21542    |   0.0 |  0.21
Other   |            | 0.01082    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211758.0 ave      211758 max      211758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211758
Ave neighs/atom = 105.87900
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 = 313.028979692242, Press = 0.788593221057198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15986.807   -15986.807   -16064.018   -16064.018    298.81384    298.81384    36861.012    36861.012   -487.33109   -487.33109 
   18000   -15981.747   -15981.747   -16066.597   -16066.597    328.38024    328.38024    36840.381    36840.381    701.30512    701.30512 
Loop time of 103.723 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.45     | 103.45     | 103.45     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065165   | 0.065165   | 0.065165   |   0.0 |  0.06
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.1738     | 0.1738     | 0.1738     |   0.0 |  0.17
Other   |            | 0.0308     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211748.0 ave      211748 max      211748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211748
Ave neighs/atom = 105.87400
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 = 313.115719369365, Press = 0.994019461055538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15981.747   -15981.747   -16066.597   -16066.597    328.38024    328.38024    36840.381    36840.381    701.30512    701.30512 
   19000   -15985.483   -15985.483    -16068.42    -16068.42    320.97662    320.97662    36837.375    36837.375    659.14144    659.14144 
Loop time of 104.526 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.827 ns/day, 29.035 hours/ns, 9.567 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.29     | 104.29     | 104.29     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045536   | 0.045536   | 0.045536   |   0.0 |  0.04
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.17451    | 0.17451    | 0.17451    |   0.0 |  0.17
Other   |            | 0.01074    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212090.0 ave      212090 max      212090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212090
Ave neighs/atom = 106.04500
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 = 313.196561886877, Press = -0.862154683664384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15985.483   -15985.483    -16068.42    -16068.42    320.97662    320.97662    36837.375    36837.375    659.14144    659.14144 
   20000   -15984.419   -15984.419   -16063.433   -16063.433    305.79016    305.79016    36811.791    36811.791    2347.9366    2347.9366 
Loop time of 102.44 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.843 ns/day, 28.456 hours/ns, 9.762 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.2      | 102.2      | 102.2      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085238   | 0.085238   | 0.085238   |   0.0 |  0.08
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.13042    | 0.13042    | 0.13042    |   0.0 |  0.13
Other   |            | 0.02082    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212404.0 ave      212404 max      212404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212404
Ave neighs/atom = 106.20200
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 = 312.993153626259, Press = -4.88535572624389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15984.419   -15984.419   -16063.433   -16063.433    305.79016    305.79016    36811.791    36811.791    2347.9366    2347.9366 
   21000   -15982.899   -15982.899   -16065.893   -16065.893    321.19186    321.19186    36854.156    36854.156    12.688737    12.688737 
Loop time of 104.905 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.824 ns/day, 29.140 hours/ns, 9.532 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.6      | 104.6      | 104.6      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085299   | 0.085299   | 0.085299   |   0.0 |  0.08
Output  | 5.52e-05   | 5.52e-05   | 5.52e-05   |   0.0 |  0.00
Modify  | 0.18958    | 0.18958    | 0.18958    |   0.0 |  0.18
Other   |            | 0.03095    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212596.0 ave      212596 max      212596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212596
Ave neighs/atom = 106.29800
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 = 313.024381208546, Press = -5.48924357975868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15982.899   -15982.899   -16065.893   -16065.893    321.19186    321.19186    36854.156    36854.156    12.688737    12.688737 
   22000   -15983.226   -15983.226   -16065.667   -16065.667    319.05355    319.05355    36874.455    36874.455   -1178.4449   -1178.4449 
Loop time of 99.9453 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.763 hours/ns, 10.005 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.736     | 99.736     | 99.736     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026107   | 0.026107   | 0.026107   |   0.0 |  0.03
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.17181    | 0.17181    | 0.17181    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211812.0 ave      211812 max      211812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211812
Ave neighs/atom = 105.90600
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 = 313.155209182702, Press = -1.82919514985246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15983.226   -15983.226   -16065.667   -16065.667    319.05355    319.05355    36874.455    36874.455   -1178.4449   -1178.4449 
   23000   -15986.072   -15986.072   -16067.591   -16067.591     315.4888     315.4888    36799.591    36799.591    2691.3369    2691.3369 
Loop time of 102.658 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.34     | 102.34     | 102.34     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065601   | 0.065601   | 0.065601   |   0.0 |  0.06
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.22157    | 0.22157    | 0.22157    |   0.0 |  0.22
Other   |            | 0.03199    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211786.0 ave      211786 max      211786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211786
Ave neighs/atom = 105.89300
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 = 313.118169159455, Press = -0.931699040870431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15986.072   -15986.072   -16067.591   -16067.591     315.4888     315.4888    36799.591    36799.591    2691.3369    2691.3369 
   24000   -15986.511   -15986.511   -16069.434   -16069.434    320.92265    320.92265    36799.048    36799.048     2569.105     2569.105 
Loop time of 101.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.074 hours/ns, 9.894 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.75     | 100.75     | 100.75     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10587    | 0.10587    | 0.10587    |   0.0 |  0.10
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.2037     | 0.2037     | 0.2037     |   0.0 |  0.20
Other   |            | 0.01097    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212596.0 ave      212596 max      212596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212596
Ave neighs/atom = 106.29800
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 = 313.081194922189, Press = -4.69951287216017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15986.511   -15986.511   -16069.434   -16069.434    320.92265    320.92265    36799.048    36799.048     2569.105     2569.105 
   25000   -15984.287   -15984.287   -16065.735   -16065.735    315.21117    315.21117    36837.624    36837.624    682.87492    682.87492 
Loop time of 105.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.821 ns/day, 29.244 hours/ns, 9.499 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.07     | 105.07     | 105.07     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02571    | 0.02571    | 0.02571    |   0.0 |  0.02
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.14
Other   |            | 0.03094    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212858.0 ave      212858 max      212858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212858
Ave neighs/atom = 106.42900
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 = 313.099068797815, Press = -3.34817099963329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15984.287   -15984.287   -16065.735   -16065.735    315.21117    315.21117    36837.624    36837.624    682.87492    682.87492 
   26000   -15985.303   -15985.303   -16064.751   -16064.751    307.47497    307.47497    36886.034    36886.034   -1843.2051   -1843.2051 
Loop time of 103.184 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.837 ns/day, 28.662 hours/ns, 9.691 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.02     | 103.02     | 103.02     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025118   | 0.025118   | 0.025118   |   0.0 |  0.02
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.12977    | 0.12977    | 0.12977    |   0.0 |  0.13
Other   |            | 0.01083    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212138.0 ave      212138 max      212138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212138
Ave neighs/atom = 106.06900
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 = 313.156477186487, Press = -2.70697112664594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15985.303   -15985.303   -16064.751   -16064.751    307.47497    307.47497    36886.034    36886.034   -1843.2051   -1843.2051 
   27000   -15983.281   -15983.281   -16060.952   -16060.952    300.59548    300.59548    36894.431    36894.431   -1581.0024   -1581.0024 
Loop time of 108.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.798 ns/day, 30.090 hours/ns, 9.232 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.98     | 107.98     | 107.98     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045355   | 0.045355   | 0.045355   |   0.0 |  0.04
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.29024    | 0.29024    | 0.29024    |   0.0 |  0.27
Other   |            | 0.0111     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211156.0 ave      211156 max      211156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211156
Ave neighs/atom = 105.57800
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
36854.8046520254

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0