# 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 5.611072969436653*${_u_distance}
variable latticeconst_converted equal 5.611072969436653*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.61107296943665
Lattice spacing in x,y,z = 5.61107 5.61107 5.61107
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.1107 56.1107 56.1107)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000472069 secs

variable mass_converted equal 140.116*${_u_mass}
variable mass_converted equal 140.116*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ce
mass          1 ${mass_converted}
mass          1 140.116

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 176659.80618122    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 176659.80618122/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 176659.80618122/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 176659.80618122/(1*1*${_u_distance})
variable      V0_metal equal 176659.80618122/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 176659.80618122*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 176659.80618122 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6 6 6
  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) = 18.26 | 18.26 | 18.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -85441.539   -85441.539   -85582.733   -85582.733       273.15       273.15    176659.81    176659.81    853.83053    853.83053 
    1000   -85293.945   -85293.945   -85443.935   -85443.935    290.16582    290.16582    176927.33    176927.33   -2013.6845   -2013.6845 
Loop time of 45.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.906 ns/day, 12.589 hours/ns, 22.066 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.803     | 44.803     | 44.803     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19427    | 0.19427    | 0.19427    |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29632    | 0.29632    | 0.29632    |   0.0 |  0.65
Other   |            | 0.02518    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16e+06 ave 3.16e+06 max 3.16e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160000
Ave neighs/atom = 790
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) = 18.27 | 18.27 | 18.27 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -85293.945   -85293.945   -85443.935   -85443.935    290.16582    290.16582    176927.33    176927.33   -2013.6845   -2013.6845 
    2000   -85300.133   -85300.133   -85441.377   -85441.377    273.24714    273.24714    176856.84    176856.84    547.41517    547.41517 
Loop time of 49.2883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.753 ns/day, 13.691 hours/ns, 20.289 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.682     | 48.682     | 48.682     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19075    | 0.19075    | 0.19075    |   0.0 |  0.39
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36962    | 0.36962    | 0.36962    |   0.0 |  0.75
Other   |            | 0.04593    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16069e+06 ave 3.16069e+06 max 3.16069e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160692
Ave neighs/atom = 790.173
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) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -85300.133   -85300.133   -85441.377   -85441.377    273.24714    273.24714    176856.84    176856.84    547.41517    547.41517 
    3000   -85301.689   -85301.689   -85446.278   -85446.278    279.71719    279.71719    176894.51    176894.51   -989.31339   -989.31339 
Loop time of 52.0747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.659 ns/day, 14.465 hours/ns, 19.203 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.456     | 51.456     | 51.456     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21651    | 0.21651    | 0.21651    |   0.0 |  0.42
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.33638    | 0.33638    | 0.33638    |   0.0 |  0.65
Other   |            | 0.06539    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16105e+06 ave 3.16105e+06 max 3.16105e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161052
Ave neighs/atom = 790.263
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) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -85301.689   -85301.689   -85446.278   -85446.278    279.71719    279.71719    176894.51    176894.51   -989.31339   -989.31339 
    4000   -85296.383   -85296.383   -85448.196   -85448.196    293.69264    293.69264    176858.34    176858.34    266.62774    266.62774 
Loop time of 50.3612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.716 ns/day, 13.989 hours/ns, 19.857 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.758     | 49.758     | 49.758     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2206     | 0.2206     | 0.2206     |   0.0 |  0.44
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35736    | 0.35736    | 0.35736    |   0.0 |  0.71
Other   |            | 0.0251     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16066e+06 ave 3.16066e+06 max 3.16066e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160658
Ave neighs/atom = 790.164
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) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -85296.383   -85296.383   -85448.196   -85448.196    293.69264    293.69264    176858.34    176858.34    266.62774    266.62774 
    5000   -85303.295   -85303.295   -85439.502   -85439.502    263.50101    263.50101    176894.35    176894.35   -685.38012   -685.38012 
Loop time of 60.0269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.674 hours/ns, 16.659 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.31      | 59.31      | 59.31      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30378    | 0.30378    | 0.30378    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36772    | 0.36772    | 0.36772    |   0.0 |  0.61
Other   |            | 0.04561    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16051e+06 ave 3.16051e+06 max 3.16051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160506
Ave neighs/atom = 790.126
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 = 270.063025002203, Press = -25.481339069922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -85303.295   -85303.295   -85439.502   -85439.502    263.50101    263.50101    176894.35    176894.35   -685.38012   -685.38012 
    6000   -85296.971   -85296.971    -85436.33    -85436.33    269.59925    269.59925    176882.04    176882.04   -96.615403   -96.615403 
Loop time of 60.6664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.852 hours/ns, 16.484 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.966     | 59.966     | 59.966     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26178    | 0.26178    | 0.26178    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41268    | 0.41268    | 0.41268    |   0.0 |  0.68
Other   |            | 0.02556    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16071e+06 ave 3.16071e+06 max 3.16071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160708
Ave neighs/atom = 790.177
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 = 272.933663446294, Press = 3.05675811126182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -85296.971   -85296.971    -85436.33    -85436.33    269.59925    269.59925    176882.04    176882.04   -96.615403   -96.615403 
    7000   -85301.254   -85301.254   -85439.289   -85439.289    267.03809    267.03809     176795.2     176795.2    2848.4585    2848.4585 
Loop time of 57.4521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.504 ns/day, 15.959 hours/ns, 17.406 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.579     | 56.579     | 56.579     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26295    | 0.26295    | 0.26295    |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.54424    | 0.54424    | 0.54424    |   0.0 |  0.95
Other   |            | 0.06581    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16088e+06 ave 3.16088e+06 max 3.16088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160876
Ave neighs/atom = 790.219
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 = 272.896198864814, Press = 5.2118760639677
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -85301.254   -85301.254   -85439.289   -85439.289    267.03809    267.03809     176795.2     176795.2    2848.4585    2848.4585 
    8000   -85305.402   -85305.402   -85442.704   -85442.704    265.62025    265.62025    176896.81    176896.81   -945.61709   -945.61709 
Loop time of 58.0496 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.125 hours/ns, 17.227 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.219     | 57.219     | 57.219     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38237    | 0.38237    | 0.38237    |   0.0 |  0.66
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.40264    | 0.40264    | 0.40264    |   0.0 |  0.69
Other   |            | 0.04588    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16128e+06 ave 3.16128e+06 max 3.16128e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161282
Ave neighs/atom = 790.321
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 = 272.961934105584, Press = 0.692284054065393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -85305.402   -85305.402   -85442.704   -85442.704    265.62025    265.62025    176896.81    176896.81   -945.61709   -945.61709 
    9000   -85299.373   -85299.373   -85442.286   -85442.286    276.47313    276.47313    176846.75    176846.75    897.76689    897.76689 
Loop time of 59.1347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.461 ns/day, 16.426 hours/ns, 16.911 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.474     | 58.474     | 58.474     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.222      | 0.222      | 0.222      |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3527     | 0.3527     | 0.3527     |   0.0 |  0.60
Other   |            | 0.08584    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16075e+06 ave 3.16075e+06 max 3.16075e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160750
Ave neighs/atom = 790.188
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 = 272.555566145042, Press = 0.755833568199788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -85299.373   -85299.373   -85442.286   -85442.286    276.47313    276.47313    176846.75    176846.75    897.76689    897.76689 
   10000   -85303.004   -85303.004   -85440.198   -85440.198    265.41066    265.41066    176858.69    176858.69     533.9872     533.9872 
Loop time of 54.3686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.102 hours/ns, 18.393 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    | 53.719     | 53.719     | 53.719     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29206    | 0.29206    | 0.29206    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33226    | 0.33226    | 0.33226    |   0.0 |  0.61
Other   |            | 0.02547    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16088e+06 ave 3.16088e+06 max 3.16088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160882
Ave neighs/atom = 790.221
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 = 272.596148959169, Press = 0.021157020933731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -85303.004   -85303.004   -85440.198   -85440.198    265.41066    265.41066    176858.69    176858.69     533.9872     533.9872 
   11000   -85299.672   -85299.672   -85439.981   -85439.981    271.43749    271.43749    176851.34    176851.34    831.91658    831.91658 
Loop time of 53.7244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.608 ns/day, 14.923 hours/ns, 18.614 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    | 52.901     | 52.901     | 52.901     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31653    | 0.31653    | 0.31653    |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42029    | 0.42029    | 0.42029    |   0.0 |  0.78
Other   |            | 0.08653    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16076e+06 ave 3.16076e+06 max 3.16076e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160764
Ave neighs/atom = 790.191
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 = 272.618722017847, Press = 1.56570330180208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -85299.672   -85299.672   -85439.981   -85439.981    271.43749    271.43749    176851.34    176851.34    831.91658    831.91658 
   12000   -85303.611   -85303.611   -85443.802   -85443.802    271.20907    271.20907    176927.02    176927.02   -2047.3274   -2047.3274 
Loop time of 51.2149 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.687 ns/day, 14.226 hours/ns, 19.526 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.626     | 50.626     | 50.626     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23156    | 0.23156    | 0.23156    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32138    | 0.32138    | 0.32138    |   0.0 |  0.63
Other   |            | 0.03551    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16095e+06 ave 3.16095e+06 max 3.16095e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160950
Ave neighs/atom = 790.237
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 = 272.389812151092, Press = -3.29068538808056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -85303.611   -85303.611   -85443.802   -85443.802    271.20907    271.20907    176927.02    176927.02   -2047.3274   -2047.3274 
   13000   -85301.951   -85301.951   -85444.979   -85444.979    276.69687    276.69687    176875.09    176875.09   -236.31607   -236.31607 
Loop time of 49.4941 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.748 hours/ns, 20.204 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.886     | 48.886     | 48.886     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1412     | 0.1412     | 0.1412     |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4012     | 0.4012     | 0.4012     |   0.0 |  0.81
Other   |            | 0.06554    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16073e+06 ave 3.16073e+06 max 3.16073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160730
Ave neighs/atom = 790.183
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 = 272.465095444764, Press = 0.15102119809165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -85301.951   -85301.951   -85444.979   -85444.979    276.69687    276.69687    176875.09    176875.09   -236.31607   -236.31607 
   14000   -85301.466   -85301.466   -85441.622   -85441.622    271.14166    271.14166     176858.8     176858.8    492.08957    492.08957 
Loop time of 47.7844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.273 hours/ns, 20.927 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.176     | 47.176     | 47.176     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30145    | 0.30145    | 0.30145    |   0.0 |  0.63
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26124    | 0.26124    | 0.26124    |   0.0 |  0.55
Other   |            | 0.04574    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16063e+06 ave 3.16063e+06 max 3.16063e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160632
Ave neighs/atom = 790.158
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 = 272.594455933538, Press = -1.36058484989235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -85301.466   -85301.466   -85441.622   -85441.622    271.14166    271.14166     176858.8     176858.8    492.08957    492.08957 
   15000   -85295.759   -85295.759   -85436.996   -85436.996    273.23349    273.23349    176942.88    176942.88   -2281.7149   -2281.7149 
Loop time of 44.7812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.929 ns/day, 12.439 hours/ns, 22.331 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.152     | 44.152     | 44.152     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2816     | 0.2816     | 0.2816     |   0.0 |  0.63
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32155    | 0.32155    | 0.32155    |   0.0 |  0.72
Other   |            | 0.02569    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1608e+06 ave 3.1608e+06 max 3.1608e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160796
Ave neighs/atom = 790.199
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 = 272.754293738232, Press = -0.237811924798652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -85295.759   -85295.759   -85436.996   -85436.996    273.23349    273.23349    176942.88    176942.88   -2281.7149   -2281.7149 
   16000   -85300.197   -85300.197   -85435.665   -85435.665    262.07078    262.07078    176880.94    176880.94   -54.731864   -54.731864 
Loop time of 37.4707 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.306 ns/day, 10.409 hours/ns, 26.688 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.961     | 36.961     | 36.961     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14132    | 0.14132    | 0.14132    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32286    | 0.32286    | 0.32286    |   0.0 |  0.86
Other   |            | 0.04553    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16066e+06 ave 3.16066e+06 max 3.16066e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160662
Ave neighs/atom = 790.165
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 = 272.765785196924, Press = -1.12269363375066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -85300.197   -85300.197   -85435.665   -85435.665    262.07078    262.07078    176880.94    176880.94   -54.731864   -54.731864 
   17000   -85299.657   -85299.657   -85442.252   -85442.252    275.86122    275.86122    176945.12    176945.12   -2602.4095   -2602.4095 
Loop time of 43.9221 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.201 hours/ns, 22.768 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.392     | 43.392     | 43.392     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26337    | 0.26337    | 0.26337    |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2406     | 0.2406     | 0.2406     |   0.0 |  0.55
Other   |            | 0.02569    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16121e+06 ave 3.16121e+06 max 3.16121e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3161210
Ave neighs/atom = 790.303
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 = 272.842493992262, Press = -0.965028744275977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -85299.657   -85299.657   -85442.252   -85442.252    275.86122    275.86122    176945.12    176945.12   -2602.4095   -2602.4095 
   18000   -85301.621   -85301.621   -85443.954   -85443.954    275.35325    275.35325    176880.95    176880.95   -399.62099   -399.62099 
Loop time of 37.2187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.339 hours/ns, 26.868 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.732     | 36.732     | 36.732     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21835    | 0.21835    | 0.21835    |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22203    | 0.22203    | 0.22203    |   0.0 |  0.60
Other   |            | 0.04604    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16061e+06 ave 3.16061e+06 max 3.16061e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160610
Ave neighs/atom = 790.153
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 = 272.890595349978, Press = 0.0351067090991101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -85301.621   -85301.621   -85443.954   -85443.954    275.35325    275.35325    176880.95    176880.95   -399.62099   -399.62099 
   19000   -85296.508   -85296.508   -85441.441   -85441.441    280.38369    280.38369    176909.09    176909.09   -1270.5352   -1270.5352 
Loop time of 46.5294 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 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    | 45.898     | 45.898     | 45.898     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22202    | 0.22202    | 0.22202    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3636     | 0.3636     | 0.3636     |   0.0 |  0.78
Other   |            | 0.04571    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.16078e+06 ave 3.16078e+06 max 3.16078e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160784
Ave neighs/atom = 790.196
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 = 272.926157269909, Press = -1.25089945966566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -85296.508   -85296.508   -85441.441   -85441.441    280.38369    280.38369    176909.09    176909.09   -1270.5352   -1270.5352 
   20000   -85302.579   -85302.579   -85442.379   -85442.379    270.45246    270.45246     176844.6     176844.6    944.04262    944.04262 
Loop time of 49.8176 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.734 ns/day, 13.838 hours/ns, 20.073 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.296     | 49.296     | 49.296     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14236    | 0.14236    | 0.14236    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33402    | 0.33402    | 0.33402    |   0.0 |  0.67
Other   |            | 0.04537    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.1607e+06 ave 3.1607e+06 max 3.1607e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3160702
Ave neighs/atom = 790.176
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
176873.211627479

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0