# 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 3.9173715934157367*${_u_distance}
variable latticeconst_converted equal 3.9173715934157367*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737159341574
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.2017852415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2017852415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2017852415 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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22928.467   -22928.467       -23080       -23080       293.15       293.15    60115.202    60115.202    2692.3908    2692.3908 
    1000   -22768.752   -22768.752   -22929.582   -22929.582    311.13782    311.13782    60647.371    60647.371   -89.208743   -89.208743 
Loop time of 46.9144 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.842 ns/day, 13.032 hours/ns, 21.315 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.642     | 46.642     | 46.642     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057404   | 0.057404   | 0.057404   |   0.0 |  0.12
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.19659    | 0.19659    | 0.19659    |   0.0 |  0.42
Other   |            | 0.01848    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22768.752   -22768.752   -22929.582   -22929.582    311.13782    311.13782    60647.371    60647.371   -89.208743   -89.208743 
    2000   -22777.151   -22777.151   -22933.308   -22933.308    302.09624    302.09624    60659.733    60659.733   -1364.6647   -1364.6647 
Loop time of 51.6401 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.673 ns/day, 14.344 hours/ns, 19.365 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.36      | 51.36      | 51.36      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057844   | 0.057844   | 0.057844   |   0.0 |  0.11
Output  | 4.91e-05   | 4.91e-05   | 4.91e-05   |   0.0 |  0.00
Modify  | 0.20373    | 0.20373    | 0.20373    |   0.0 |  0.39
Other   |            | 0.01869    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310748.0 ave      310748 max      310748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310748
Ave neighs/atom = 77.687000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22777.151   -22777.151   -22933.308   -22933.308    302.09624    302.09624    60659.733    60659.733   -1364.6647   -1364.6647 
    3000   -22778.632   -22778.632   -22933.568   -22933.568    299.73463    299.73463    60671.347    60671.347   -2001.8154   -2001.8154 
Loop time of 50.7265 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.703 ns/day, 14.091 hours/ns, 19.714 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.414     | 50.414     | 50.414     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037255   | 0.037255   | 0.037255   |   0.0 |  0.07
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.23628    | 0.23628    | 0.23628    |   0.0 |  0.47
Other   |            | 0.0384     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310948.0 ave      310948 max      310948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310948
Ave neighs/atom = 77.737000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22778.632   -22778.632   -22933.568   -22933.568    299.73463    299.73463    60671.347    60671.347   -2001.8154   -2001.8154 
    4000   -22774.074   -22774.074   -22931.335   -22931.335    304.23199    304.23199    60585.726    60585.726    2642.9195    2642.9195 
Loop time of 47.9149 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.671     | 47.671     | 47.671     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037129   | 0.037129   | 0.037129   |   0.0 |  0.08
Output  | 4.02e-05   | 4.02e-05   | 4.02e-05   |   0.0 |  0.00
Modify  | 0.18708    | 0.18708    | 0.18708    |   0.0 |  0.39
Other   |            | 0.0199     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310662.0 ave      310662 max      310662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310662
Ave neighs/atom = 77.665500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22774.074   -22774.074   -22931.335   -22931.335    304.23199    304.23199    60585.726    60585.726    2642.9195    2642.9195 
    5000   -22778.839   -22778.839   -22927.907   -22927.907    288.38119    288.38119    60654.154    60654.154   -502.07711   -502.07711 
Loop time of 47.4722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.820 ns/day, 13.187 hours/ns, 21.065 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.198     | 47.198     | 47.198     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077071   | 0.077071   | 0.077071   |   0.0 |  0.16
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.17832    | 0.17832    | 0.17832    |   0.0 |  0.38
Other   |            | 0.01876    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311044.0 ave      311044 max      311044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311044
Ave neighs/atom = 77.761000
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 = 296.183634582997, Press = 188.057458936389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22778.839   -22778.839   -22927.907   -22927.907    288.38119    288.38119    60654.154    60654.154   -502.07711   -502.07711 
    6000   -22778.061   -22778.061   -22931.269   -22931.269    296.39023    296.39023    60633.757    60633.757    136.72911    136.72911 
Loop time of 49.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.753 hours/ns, 20.198 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.292     | 49.292     | 49.292     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037446   | 0.037446   | 0.037446   |   0.0 |  0.08
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.16253    | 0.16253    | 0.16253    |   0.0 |  0.33
Other   |            | 0.01849    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310626.0 ave      310626 max      310626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310626
Ave neighs/atom = 77.656500
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 = 293.579279189467, Press = 49.0079147026214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22778.061   -22778.061   -22931.269   -22931.269    296.39023    296.39023    60633.757    60633.757    136.72911    136.72911 
    7000   -22775.928   -22775.928   -22927.187   -22927.187    292.62024    292.62024    60613.362    60613.362     1571.149     1571.149 
Loop time of 46.6721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.964 hours/ns, 21.426 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.422     | 46.422     | 46.422     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037279   | 0.037279   | 0.037279   |   0.0 |  0.08
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.19495    | 0.19495    | 0.19495    |   0.0 |  0.42
Other   |            | 0.01825    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310808.0 ave      310808 max      310808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310808
Ave neighs/atom = 77.702000
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 = 293.010404725018, Press = 18.8566337245572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22775.928   -22775.928   -22927.187   -22927.187    292.62024    292.62024    60613.362    60613.362     1571.149     1571.149 
    8000   -22777.617   -22777.617   -22928.377   -22928.377    291.65423    291.65423    60638.935    60638.935    349.26894    349.26894 
Loop time of 46.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.862 ns/day, 12.891 hours/ns, 21.548 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.17      | 46.17      | 46.17      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037234   | 0.037234   | 0.037234   |   0.0 |  0.08
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.18213    | 0.18213    | 0.18213    |   0.0 |  0.39
Other   |            | 0.0186     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310614.0 ave      310614 max      310614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310614
Ave neighs/atom = 77.653500
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 = 293.339274649508, Press = 4.40988760131671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22777.617   -22777.617   -22928.377   -22928.377    291.65423    291.65423    60638.935    60638.935    349.26894    349.26894 
    9000   -22779.149   -22779.149   -22931.341   -22931.341    294.42597    294.42597    60623.183    60623.183    608.21352    608.21352 
Loop time of 47.1661 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.102 hours/ns, 21.202 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.926     | 46.926     | 46.926     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038207   | 0.038207   | 0.038207   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18262    | 0.18262    | 0.18262    |   0.0 |  0.39
Other   |            | 0.01893    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310834.0 ave      310834 max      310834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310834
Ave neighs/atom = 77.708500
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 = 293.08078960618, Press = 18.46938611427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22779.149   -22779.149   -22931.341   -22931.341    294.42597    294.42597    60623.183    60623.183    608.21352    608.21352 
   10000   -22776.631   -22776.631    -22927.23    -22927.23    291.34354    291.34354     60626.95     60626.95    958.33614    958.33614 
Loop time of 48.3861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.786 ns/day, 13.441 hours/ns, 20.667 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.088     | 48.088     | 48.088     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054582   | 0.054582   | 0.054582   |   0.0 |  0.11
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.20313    | 0.20313    | 0.20313    |   0.0 |  0.42
Other   |            | 0.0402     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310744.0 ave      310744 max      310744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310744
Ave neighs/atom = 77.686000
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 = 293.264855850101, Press = 9.7318065570437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22776.631   -22776.631    -22927.23    -22927.23    291.34354    291.34354     60626.95     60626.95    958.33614    958.33614 
   11000   -22777.835   -22777.835   -22930.387   -22930.387    295.12389    295.12389    60637.166    60637.166    161.07546    161.07546 
Loop time of 47.2693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.828 ns/day, 13.130 hours/ns, 21.155 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.009     | 47.009     | 47.009     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057553   | 0.057553   | 0.057553   |   0.0 |  0.12
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18124    | 0.18124    | 0.18124    |   0.0 |  0.38
Other   |            | 0.02138    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310770.0 ave      310770 max      310770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310770
Ave neighs/atom = 77.692500
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 = 293.201582555164, Press = 0.566835596771878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22777.835   -22777.835   -22930.387   -22930.387    295.12389    295.12389    60637.166    60637.166    161.07546    161.07546 
   12000   -22779.839   -22779.839   -22928.394   -22928.394    287.38918    287.38918    60655.832    60655.832   -494.50422   -494.50422 
Loop time of 47.2169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.830 ns/day, 13.116 hours/ns, 21.179 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.999     | 46.999     | 46.999     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037399   | 0.037399   | 0.037399   |   0.0 |  0.08
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.16154    | 0.16154    | 0.16154    |   0.0 |  0.34
Other   |            | 0.01871    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310648.0 ave      310648 max      310648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310648
Ave neighs/atom = 77.662000
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 = 293.068859461251, Press = 0.599578184572386
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22779.839   -22779.839   -22928.394   -22928.394    287.38918    287.38918    60655.832    60655.832   -494.50422   -494.50422 
   13000   -22774.886   -22774.886   -22929.627   -22929.627    299.35739    299.35739    60666.711    60666.711   -1109.7223   -1109.7223 
Loop time of 47.6867 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.246 hours/ns, 20.970 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.468     | 47.468     | 47.468     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037664   | 0.037664   | 0.037664   |   0.0 |  0.08
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.16265    | 0.16265    | 0.16265    |   0.0 |  0.34
Other   |            | 0.01849    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310716.0 ave      310716 max      310716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310716
Ave neighs/atom = 77.679000
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 = 292.891309665253, Press = 2.97002261129434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22774.886   -22774.886   -22929.627   -22929.627    299.35739    299.35739    60666.711    60666.711   -1109.7223   -1109.7223 
   14000    -22776.27    -22776.27   -22931.208   -22931.208    299.73849    299.73849    60645.314    60645.314   -332.79641   -332.79641 
Loop time of 47.2398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.829 ns/day, 13.122 hours/ns, 21.169 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.954     | 46.954     | 46.954     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077449   | 0.077449   | 0.077449   |   0.0 |  0.16
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.18997    | 0.18997    | 0.18997    |   0.0 |  0.40
Other   |            | 0.01858    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310690.0 ave      310690 max      310690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310690
Ave neighs/atom = 77.672500
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 = 292.921586156966, Press = 3.43257045111374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -22776.27    -22776.27   -22931.208   -22931.208    299.73849    299.73849    60645.314    60645.314   -332.79641   -332.79641 
   15000   -22775.583   -22775.583   -22927.397   -22927.397    293.69604    293.69604    60637.402    60637.402    576.57693    576.57693 
Loop time of 48.2036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.792 ns/day, 13.390 hours/ns, 20.745 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.964     | 47.964     | 47.964     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03759    | 0.03759    | 0.03759    |   0.0 |  0.08
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18345    | 0.18345    | 0.18345    |   0.0 |  0.38
Other   |            | 0.01892    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310798.0 ave      310798 max      310798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310798
Ave neighs/atom = 77.699500
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 = 292.939938687446, Press = 3.53907818976999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22775.583   -22775.583   -22927.397   -22927.397    293.69604    293.69604    60637.402    60637.402    576.57693    576.57693 
   16000   -22779.251   -22779.251   -22928.895   -22928.895     289.4968     289.4968    60595.435    60595.435    2176.3287    2176.3287 
Loop time of 42.7763 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.882 hours/ns, 23.377 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.553     | 42.553     | 42.553     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037385   | 0.037385   | 0.037385   |   0.0 |  0.09
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.16742    | 0.16742    | 0.16742    |   0.0 |  0.39
Other   |            | 0.01849    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310682.0 ave      310682 max      310682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310682
Ave neighs/atom = 77.670500
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 = 292.926575562231, Press = 4.92895169633821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22779.251   -22779.251   -22928.895   -22928.895     289.4968     289.4968    60595.435    60595.435    2176.3287    2176.3287 
   17000    -22778.58    -22778.58   -22931.132   -22931.132    295.12191    295.12191    60591.149    60591.149    2070.7572    2070.7572 
Loop time of 43.9964 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.964 ns/day, 12.221 hours/ns, 22.729 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.773     | 43.773     | 43.773     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037511   | 0.037511   | 0.037511   |   0.0 |  0.09
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.1678     | 0.1678     | 0.1678     |   0.0 |  0.38
Other   |            | 0.01851    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310716.0 ave      310716 max      310716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310716
Ave neighs/atom = 77.679000
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 = 292.79456762145, Press = 2.53370106742156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -22778.58    -22778.58   -22931.132   -22931.132    295.12191    295.12191    60591.149    60591.149    2070.7572    2070.7572 
   18000    -22777.04    -22777.04   -22927.026   -22927.026    290.15898    290.15898    60591.522    60591.522    2654.0859    2654.0859 
Loop time of 43.1411 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.984 hours/ns, 23.180 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.904     | 42.904     | 42.904     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057237   | 0.057237   | 0.057237   |   0.0 |  0.13
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.16161    | 0.16161    | 0.16161    |   0.0 |  0.37
Other   |            | 0.01841    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310820.0 ave      310820 max      310820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310820
Ave neighs/atom = 77.705000
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 = 292.815730452258, Press = -0.158521976706096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -22777.04    -22777.04   -22927.026   -22927.026    290.15898    290.15898    60591.522    60591.522    2654.0859    2654.0859 
   19000   -22781.465   -22781.465   -22930.656   -22930.656    288.62174    288.62174    60636.346    60636.346    85.842575    85.842575 
Loop time of 42.5903 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.029 ns/day, 11.831 hours/ns, 23.480 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.353     | 42.353     | 42.353     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056865   | 0.056865   | 0.056865   |   0.0 |  0.13
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.16183    | 0.16183    | 0.16183    |   0.0 |  0.38
Other   |            | 0.01813    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310706.0 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.676500
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 = 292.705403226593, Press = 3.06418324575817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22781.465   -22781.465   -22930.656   -22930.656    288.62174    288.62174    60636.346    60636.346    85.842575    85.842575 
   20000   -22780.143   -22780.143   -22930.178   -22930.178    290.25271    290.25271    60626.273    60626.273    623.41158    623.41158 
Loop time of 44.0907 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.960 ns/day, 12.247 hours/ns, 22.680 timesteps/s
92.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.871     | 43.871     | 43.871     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037572   | 0.037572   | 0.037572   |   0.0 |  0.09
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.16307    | 0.16307    | 0.16307    |   0.0 |  0.37
Other   |            | 0.01886    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310904.0 ave      310904 max      310904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310904
Ave neighs/atom = 77.726000
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 = 292.718376866913, Press = 1.16869554666461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22780.143   -22780.143   -22930.178   -22930.178    290.25271    290.25271    60626.273    60626.273    623.41158    623.41158 
   21000   -22774.517   -22774.517   -22929.229   -22929.229    299.30207    299.30207    60641.101    60641.101   -40.751214   -40.751214 
Loop time of 44.7506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.931 ns/day, 12.431 hours/ns, 22.346 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.511     | 44.511     | 44.511     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057804   | 0.057804   | 0.057804   |   0.0 |  0.13
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.16312    | 0.16312    | 0.16312    |   0.0 |  0.36
Other   |            | 0.01861    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310766.0 ave      310766 max      310766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310766
Ave neighs/atom = 77.691500
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 = 292.778916871406, Press = 4.32711917406293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22774.517   -22774.517   -22929.229   -22929.229    299.30207    299.30207    60641.101    60641.101   -40.751214   -40.751214 
   22000   -22779.409   -22779.409   -22928.614   -22928.614    288.64738    288.64738    60636.018    60636.018    266.68953    266.68953 
Loop time of 43.2724 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.020 hours/ns, 23.109 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.995     | 42.995     | 42.995     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057027   | 0.057027   | 0.057027   |   0.0 |  0.13
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20195    | 0.20195    | 0.20195    |   0.0 |  0.47
Other   |            | 0.01826    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310764.0 ave      310764 max      310764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310764
Ave neighs/atom = 77.691000
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 = 292.817128703426, Press = 3.14665183558028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22779.409   -22779.409   -22928.614   -22928.614    288.64738    288.64738    60636.018    60636.018    266.68953    266.68953 
   23000   -22776.705   -22776.705   -22929.807   -22929.807    296.18715    296.18715    60663.251    60663.251   -983.22224   -983.22224 
Loop time of 42.7615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.878 hours/ns, 23.386 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.543     | 42.543     | 42.543     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037294   | 0.037294   | 0.037294   |   0.0 |  0.09
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.38
Other   |            | 0.0183     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310746.0 ave      310746 max      310746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310746
Ave neighs/atom = 77.686500
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 = 292.845871390438, Press = 2.27455746442741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22776.705   -22776.705   -22929.807   -22929.807    296.18715    296.18715    60663.251    60663.251   -983.22224   -983.22224 
   24000   -22779.111   -22779.111   -22928.244   -22928.244    288.50943    288.50943     60654.94     60654.94   -567.33715   -567.33715 
Loop time of 43.9617 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.745     | 43.745     | 43.745     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037046   | 0.037046   | 0.037046   |   0.0 |  0.08
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.16136    | 0.16136    | 0.16136    |   0.0 |  0.37
Other   |            | 0.01841    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310792.0 ave      310792 max      310792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310792
Ave neighs/atom = 77.698000
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 = 292.92681200566, Press = 0.588644013453711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22779.111   -22779.111   -22928.244   -22928.244    288.50943    288.50943     60654.94     60654.94   -567.33715   -567.33715 
   25000    -22780.72    -22780.72   -22929.909   -22929.909    288.61657    288.61657    60605.035    60605.035    1636.3248    1636.3248 
Loop time of 43.4845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.079 hours/ns, 22.997 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.248     | 43.248     | 43.248     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037009   | 0.037009   | 0.037009   |   0.0 |  0.09
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18135    | 0.18135    | 0.18135    |   0.0 |  0.42
Other   |            | 0.01838    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310646.0 ave      310646 max      310646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310646
Ave neighs/atom = 77.661500
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 = 292.924170089995, Press = 1.60071188229964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -22780.72    -22780.72   -22929.909   -22929.909    288.61657    288.61657    60605.035    60605.035    1636.3248    1636.3248 
   26000   -22774.511   -22774.511   -22928.568   -22928.568    298.03462    298.03462    60643.965    60643.965    45.279918    45.279918 
Loop time of 42.4789 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.800 hours/ns, 23.541 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.263     | 42.263     | 42.263     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037188   | 0.037188   | 0.037188   |   0.0 |  0.09
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.16017    | 0.16017    | 0.16017    |   0.0 |  0.38
Other   |            | 0.01852    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310808.0 ave      310808 max      310808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310808
Ave neighs/atom = 77.702000
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 = 292.862263204729, Press = -0.144782612595718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22774.511   -22774.511   -22928.568   -22928.568    298.03462    298.03462    60643.965    60643.965    45.279918    45.279918 
   27000   -22779.384   -22779.384   -22929.571   -22929.571    290.54877    290.54877     60603.61     60603.61     1754.422     1754.422 
Loop time of 43.4453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.068 hours/ns, 23.017 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.208     | 43.208     | 43.208     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037863   | 0.037863   | 0.037863   |   0.0 |  0.09
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16095    | 0.16095    | 0.16095    |   0.0 |  0.37
Other   |            | 0.0383     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310792.0 ave      310792 max      310792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310792
Ave neighs/atom = 77.698000
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
60641.7896718439

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0