# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.987558534741402*${_u_distance}
variable latticeconst_converted equal 3.987558534741402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9875585347414
Lattice spacing in x,y,z = 3.98756 3.98756 3.98756
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.8756 39.8756 39.8756)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 63404.6652224655    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*${_u_distance})
variable      V0_metal equal 63404.6652224655/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63404.6652224655*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63404.6652224655 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13399.023   -13399.023   -13550.555   -13550.555       293.15       293.15    63404.665    63404.665    2552.7044    2552.7044 
    1000   -13232.383   -13232.383   -13390.178   -13390.178    305.26445    305.26445    64515.146    64515.146    313.51307    313.51307 
Loop time of 38.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.652     | 37.652     | 37.652     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20149    | 0.20149    | 0.20149    |   0.0 |  0.53
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.432      | 0.432      | 0.432      |   0.0 |  1.13
Other   |            | 0.06113    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13232.383   -13232.383   -13390.178   -13390.178    305.26445    305.26445    64515.146    64515.146    313.51307    313.51307 
    2000    -13245.35    -13245.35   -13396.709   -13396.709    292.81337    292.81337     64497.93     64497.93   -60.022043   -60.022043 
Loop time of 42.6302 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.027 ns/day, 11.842 hours/ns, 23.458 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.57      | 41.57      | 41.57      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28525    | 0.28525    | 0.28525    |   0.0 |  0.67
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.69446    | 0.69446    | 0.69446    |   0.0 |  1.63
Other   |            | 0.08075    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6801 ave 6801 max 6801 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:  546416 ave 546416 max 546416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546416
Ave neighs/atom = 136.604
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13245.35    -13245.35   -13396.709   -13396.709    292.81337    292.81337     64497.93     64497.93   -60.022043   -60.022043 
    3000    -13241.21    -13241.21   -13393.269   -13393.269    294.16841    294.16841    64527.165    64527.165   -192.75331   -192.75331 
Loop time of 41.9047 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.640 hours/ns, 23.864 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.018     | 41.018     | 41.018     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16436    | 0.16436    | 0.16436    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.64165    | 0.64165    | 0.64165    |   0.0 |  1.53
Other   |            | 0.08051    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6801 ave 6801 max 6801 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:  546422 ave 546422 max 546422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546422
Ave neighs/atom = 136.606
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13241.21    -13241.21   -13393.269   -13393.269    294.16841    294.16841    64527.165    64527.165   -192.75331   -192.75331 
    4000   -13241.189   -13241.189   -13393.535   -13393.535    294.72242    294.72242    64538.258    64538.258   -370.96367   -370.96367 
Loop time of 41.8044 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.067 ns/day, 11.612 hours/ns, 23.921 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.766     | 40.766     | 40.766     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13409    | 0.13409    | 0.13409    |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.85383    | 0.85383    | 0.85383    |   0.0 |  2.04
Other   |            | 0.05044    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6772 ave 6772 max 6772 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:  546430 ave 546430 max 546430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546430
Ave neighs/atom = 136.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13241.189   -13241.189   -13393.535   -13393.535    294.72242    294.72242    64538.258    64538.258   -370.96367   -370.96367 
    5000     -13244.4     -13244.4   -13395.193   -13395.193    291.72003    291.72003    64509.454    64509.454   -139.45078   -139.45078 
Loop time of 41.8342 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.065 ns/day, 11.621 hours/ns, 23.904 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.726     | 40.726     | 40.726     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19474    | 0.19474    | 0.19474    |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.79323    | 0.79323    | 0.79323    |   0.0 |  1.90
Other   |            | 0.1204     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6819 ave 6819 max 6819 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:  546436 ave 546436 max 546436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546436
Ave neighs/atom = 136.609
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 = 291.658866836356, Press = -105.364248778334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -13244.4     -13244.4   -13395.193   -13395.193    291.72003    291.72003    64509.454    64509.454   -139.45078   -139.45078 
    6000   -13239.848   -13239.848   -13391.534   -13391.534    293.44738    293.44738     64525.54     64525.54   -55.889809   -55.889809 
Loop time of 42.2034 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.047 ns/day, 11.723 hours/ns, 23.695 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.038     | 41.038     | 41.038     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31523    | 0.31523    | 0.31523    |   0.0 |  0.75
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.76979    | 0.76979    | 0.76979    |   0.0 |  1.82
Other   |            | 0.08061    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6832 ave 6832 max 6832 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:  546378 ave 546378 max 546378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546378
Ave neighs/atom = 136.595
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 = 292.454286113594, Press = -18.6448479333527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13239.848   -13239.848   -13391.534   -13391.534    293.44738    293.44738     64525.54     64525.54   -55.889809   -55.889809 
    7000   -13244.907   -13244.907   -13394.234   -13394.234    288.88344    288.88344    64416.297    64416.297    1246.3446    1246.3446 
Loop time of 41.1777 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.438 hours/ns, 24.285 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.175     | 40.175     | 40.175     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18491    | 0.18491    | 0.18491    |   0.0 |  0.45
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.73715    | 0.73715    | 0.73715    |   0.0 |  1.79
Other   |            | 0.08042    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6817 ave 6817 max 6817 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:  546320 ave 546320 max 546320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546320
Ave neighs/atom = 136.58
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 = 293.07903722684, Press = -15.0914399877976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13244.907   -13244.907   -13394.234   -13394.234    288.88344    288.88344    64416.297    64416.297    1246.3446    1246.3446 
    8000   -13240.099   -13240.099   -13392.754   -13392.754    295.32273    295.32273     64394.86     64394.86    1719.8976    1719.8976 
Loop time of 40.7321 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.121 ns/day, 11.314 hours/ns, 24.551 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.84      | 39.84      | 39.84      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10407    | 0.10407    | 0.10407    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.72705    | 0.72705    | 0.72705    |   0.0 |  1.78
Other   |            | 0.06048    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6778 ave 6778 max 6778 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:  546612 ave 546612 max 546612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546612
Ave neighs/atom = 136.653
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 = 292.976454164975, Press = 7.63360651466737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13240.099   -13240.099   -13392.754   -13392.754    295.32273    295.32273     64394.86     64394.86    1719.8976    1719.8976 
    9000   -13244.713   -13244.713   -13397.024   -13397.024    294.65493    294.65493    64490.104    64490.104    5.2969451    5.2969451 
Loop time of 41.6698 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.575 hours/ns, 23.998 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.747     | 40.747     | 40.747     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16526    | 0.16526    | 0.16526    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.67723    | 0.67723    | 0.67723    |   0.0 |  1.63
Other   |            | 0.08043    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6867 ave 6867 max 6867 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:  546688 ave 546688 max 546688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546688
Ave neighs/atom = 136.672
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 = 292.826209758752, Press = 5.79064911550099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13244.713   -13244.713   -13397.024   -13397.024    294.65493    294.65493    64490.104    64490.104    5.2969451    5.2969451 
   10000   -13243.209   -13243.209   -13393.584   -13393.584    290.90929    290.90929    64536.264    64536.264   -331.75936   -331.75936 
Loop time of 40.4897 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.247 hours/ns, 24.698 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.326     | 39.326     | 39.326     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30904    | 0.30904    | 0.30904    |   0.0 |  0.76
Output  | 0.00011396 | 0.00011396 | 0.00011396 |   0.0 |  0.00
Modify  | 0.77663    | 0.77663    | 0.77663    |   0.0 |  1.92
Other   |            | 0.07793    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6728 ave 6728 max 6728 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:  546478 ave 546478 max 546478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546478
Ave neighs/atom = 136.619
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 = 292.810297806952, Press = 0.326323364335464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13243.209   -13243.209   -13393.584   -13393.584    290.90929    290.90929    64536.264    64536.264   -331.75936   -331.75936 
   11000   -13246.172   -13246.172   -13394.272   -13394.272    286.50995    286.50995    64516.021    64516.021   -191.81362   -191.81362 
Loop time of 41.4131 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.086 ns/day, 11.504 hours/ns, 24.147 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.398     | 40.398     | 40.398     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22553    | 0.22553    | 0.22553    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.67886    | 0.67886    | 0.67886    |   0.0 |  1.64
Other   |            | 0.1105     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6864 ave 6864 max 6864 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:  546342 ave 546342 max 546342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546342
Ave neighs/atom = 136.585
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 = 292.48641786181, Press = -1.87970350137394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13246.172   -13246.172   -13394.272   -13394.272    286.50995    286.50995    64516.021    64516.021   -191.81362   -191.81362 
   12000   -13239.894   -13239.894   -13394.396   -13394.396    298.89532    298.89532     64540.07     64540.07   -411.09746   -411.09746 
Loop time of 40.1555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.154 hours/ns, 24.903 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.313     | 39.313     | 39.313     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10477    | 0.10477    | 0.10477    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.66745    | 0.66745    | 0.66745    |   0.0 |  1.66
Other   |            | 0.07034    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6758 ave 6758 max 6758 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:  546352 ave 546352 max 546352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546352
Ave neighs/atom = 136.588
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 = 292.635458316765, Press = -2.01536571117638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13239.894   -13239.894   -13394.396   -13394.396    298.89532    298.89532     64540.07     64540.07   -411.09746   -411.09746 
   13000   -13238.968   -13238.968   -13392.148   -13392.148    296.33734    296.33734    64489.553    64489.553    461.76495    461.76495 
Loop time of 40.0621 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.128 hours/ns, 24.961 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.441     | 39.441     | 39.441     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094886   | 0.094886   | 0.094886   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47545    | 0.47545    | 0.47545    |   0.0 |  1.19
Other   |            | 0.05038    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6866 ave 6866 max 6866 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:  546374 ave 546374 max 546374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546374
Ave neighs/atom = 136.594
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 = 292.72874831165, Press = 0.0635642991892426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13238.968   -13238.968   -13392.148   -13392.148    296.33734    296.33734    64489.553    64489.553    461.76495    461.76495 
   14000   -13243.433   -13243.433   -13396.079   -13396.079    295.30436    295.30436    64471.119    64471.119    426.12681    426.12681 
Loop time of 41.3079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.092 ns/day, 11.474 hours/ns, 24.208 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.079     | 40.079     | 40.079     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2763     | 0.2763     | 0.2763     |   0.0 |  0.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.84193    | 0.84193    | 0.84193    |   0.0 |  2.04
Other   |            | 0.1107     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6775 ave 6775 max 6775 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:  546416 ave 546416 max 546416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546416
Ave neighs/atom = 136.604
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 = 292.976323254476, Press = 0.722827219869758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13243.433   -13243.433   -13396.079   -13396.079    295.30436    295.30436    64471.119    64471.119    426.12681    426.12681 
   15000   -13237.743   -13237.743   -13390.495   -13390.495    295.50785    295.50785     64515.72     64515.72    276.08873    276.08873 
Loop time of 39.9899 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.161 ns/day, 11.108 hours/ns, 25.006 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.167     | 39.167     | 39.167     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074976   | 0.074976   | 0.074976   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.67788    | 0.67788    | 0.67788    |   0.0 |  1.70
Other   |            | 0.07044    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6909 ave 6909 max 6909 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:  546456 ave 546456 max 546456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546456
Ave neighs/atom = 136.614
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 = 293.0759249859, Press = 2.07548858470795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13237.743   -13237.743   -13390.495   -13390.495    295.50785    295.50785     64515.72     64515.72    276.08873    276.08873 
   16000    -13239.94    -13239.94   -13394.357   -13394.357    298.72876    298.72876    64585.501    64585.501   -994.62675   -994.62675 
Loop time of 39.4718 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.189 ns/day, 10.964 hours/ns, 25.335 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.731     | 38.731     | 38.731     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093929   | 0.093929   | 0.093929   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57679    | 0.57679    | 0.57679    |   0.0 |  1.46
Other   |            | 0.07024    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6718 ave 6718 max 6718 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:  546390 ave 546390 max 546390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546390
Ave neighs/atom = 136.597
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 = 293.168534500022, Press = 1.13609670113973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13239.94    -13239.94   -13394.357   -13394.357    298.72876    298.72876    64585.501    64585.501   -994.62675   -994.62675 
   17000    -13245.68    -13245.68   -13394.943   -13394.943    288.75886    288.75886    64608.743    64608.743    -1511.207    -1511.207 
Loop time of 39.2387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.202 ns/day, 10.900 hours/ns, 25.485 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.276     | 38.276     | 38.276     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28495    | 0.28495    | 0.28495    |   0.0 |  0.73
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57755    | 0.57755    | 0.57755    |   0.0 |  1.47
Other   |            | 0.1004     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6800 ave 6800 max 6800 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:  546252 ave 546252 max 546252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546252
Ave neighs/atom = 136.563
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 = 293.030917815037, Press = -0.817198239791998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13245.68    -13245.68   -13394.943   -13394.943    288.75886    288.75886    64608.743    64608.743    -1511.207    -1511.207 
   18000   -13243.489   -13243.489   -13393.669   -13393.669    290.53373    290.53373    64522.592    64522.592   -139.85646   -139.85646 
Loop time of 35.8132 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.948 hours/ns, 27.923 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.883     | 34.883     | 34.883     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16303    | 0.16303    | 0.16303    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.6368     | 0.6368     | 0.6368     |   0.0 |  1.78
Other   |            | 0.1302     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6644 ave 6644 max 6644 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:  546226 ave 546226 max 546226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546226
Ave neighs/atom = 136.556
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 = 292.993576260723, Press = -2.99089495300938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13243.489   -13243.489   -13393.669   -13393.669    290.53373    290.53373    64522.592    64522.592   -139.85646   -139.85646 
   19000    -13233.67    -13233.67   -13390.204   -13390.204    302.82525    302.82525    64509.004    64509.004    399.86378    399.86378 
Loop time of 32.1916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.684 ns/day, 8.942 hours/ns, 31.064 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.529     | 31.529     | 31.529     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12466    | 0.12466    | 0.12466    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51745    | 0.51745    | 0.51745    |   0.0 |  1.61
Other   |            | 0.02045    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6818 ave 6818 max 6818 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:  546386 ave 546386 max 546386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546386
Ave neighs/atom = 136.596
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 = 293.041947710751, Press = -0.509550045960354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13233.67    -13233.67   -13390.204   -13390.204    302.82525    302.82525    64509.004    64509.004    399.86378    399.86378 
   20000   -13243.276   -13243.276   -13396.876   -13396.876    297.14837    297.14837     64474.44     64474.44    239.05464    239.05464 
Loop time of 28.0876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.076 ns/day, 7.802 hours/ns, 35.603 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.547     | 27.547     | 27.547     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050732   | 0.050732   | 0.050732   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44929    | 0.44929    | 0.44929    |   0.0 |  1.60
Other   |            | 0.04055    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6709 ave 6709 max 6709 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:  546322 ave 546322 max 546322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546322
Ave neighs/atom = 136.581
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 = 293.145792207709, Press = 0.32716124016714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13243.276   -13243.276   -13396.876   -13396.876    297.14837    297.14837     64474.44     64474.44    239.05464    239.05464 
   21000   -13237.135   -13237.135    -13389.94    -13389.94    295.61117    295.61117    64555.958    64555.958   -291.12922   -291.12922 
Loop time of 29.3091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.141 hours/ns, 34.119 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.708     | 28.708     | 28.708     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12424    | 0.12424    | 0.12424    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39527    | 0.39527    | 0.39527    |   0.0 |  1.35
Other   |            | 0.0815     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6842 ave 6842 max 6842 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:  546360 ave 546360 max 546360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546360
Ave neighs/atom = 136.59
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 = 293.241604574137, Press = 1.60556839311643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13237.135   -13237.135    -13389.94    -13389.94    295.61117    295.61117    64555.958    64555.958   -291.12922   -291.12922 
   22000   -13241.827   -13241.827   -13394.294   -13394.294    294.95843    294.95843    64629.126    64629.126   -1677.1203   -1677.1203 
Loop time of 27.8371 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.104 ns/day, 7.733 hours/ns, 35.923 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.998     | 26.998     | 26.998     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18827    | 0.18827    | 0.18827    |   0.0 |  0.68
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55038    | 0.55038    | 0.55038    |   0.0 |  1.98
Other   |            | 0.1006     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6675 ave 6675 max 6675 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:  546222 ave 546222 max 546222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546222
Ave neighs/atom = 136.555
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 = 293.188414667169, Press = 1.0915978431185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13241.827   -13241.827   -13394.294   -13394.294    294.95843    294.95843    64629.126    64629.126   -1677.1203   -1677.1203 
   23000   -13246.507   -13246.507   -13396.638   -13396.638    290.43882    290.43882    64577.002    64577.002   -1202.9801   -1202.9801 
Loop time of 27.6109 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.129 ns/day, 7.670 hours/ns, 36.218 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.789     | 26.789     | 26.789     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30498    | 0.30498    | 0.30498    |   0.0 |  1.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46677    | 0.46677    | 0.46677    |   0.0 |  1.69
Other   |            | 0.05037    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6800 ave 6800 max 6800 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:  546126 ave 546126 max 546126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546126
Ave neighs/atom = 136.531
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 = 293.120690201195, Press = -1.42733250807734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13246.507   -13246.507   -13396.638   -13396.638    290.43882    290.43882    64577.002    64577.002   -1202.9801   -1202.9801 
   24000   -13239.697   -13239.697   -13391.808   -13391.808    294.26907    294.26907    64529.299    64529.299   -96.852032   -96.852032 
Loop time of 26.0536 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.316 ns/day, 7.237 hours/ns, 38.382 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.606     | 25.606     | 25.606     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083325   | 0.083325   | 0.083325   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34447    | 0.34447    | 0.34447    |   0.0 |  1.32
Other   |            | 0.02026    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6735 ave 6735 max 6735 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:  546248 ave 546248 max 546248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546248
Ave neighs/atom = 136.562
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 = 293.065453372362, Press = -0.730619974966844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13239.697   -13239.697   -13391.808   -13391.808    294.26907    294.26907    64529.299    64529.299   -96.852032   -96.852032 
   25000   -13242.151   -13242.151    -13392.18    -13392.18    290.24184    290.24184    64498.598    64498.598    226.68755    226.68755 
Loop time of 26.2967 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.286 ns/day, 7.305 hours/ns, 38.028 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.708     | 25.708     | 25.708     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14485    | 0.14485    | 0.14485    |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42335    | 0.42335    | 0.42335    |   0.0 |  1.61
Other   |            | 0.02042    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6830 ave 6830 max 6830 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:  546364 ave 546364 max 546364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546364
Ave neighs/atom = 136.591
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 = 293.066173754505, Press = -0.997818026740221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13242.151   -13242.151    -13392.18    -13392.18    290.24184    290.24184    64498.598    64498.598    226.68755    226.68755 
   26000   -13237.052   -13237.052   -13391.486   -13391.486    298.76329    298.76329    64500.659    64500.659    372.47897    372.47897 
Loop time of 26.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.217 ns/day, 7.461 hours/ns, 37.233 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.32      | 26.32      | 26.32      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13367    | 0.13367    | 0.13367    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34084    | 0.34084    | 0.34084    |   0.0 |  1.27
Other   |            | 0.06302    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6737 ave 6737 max 6737 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:  546380 ave 546380 max 546380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 546380
Ave neighs/atom = 136.595
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
64510.7162374249

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0