# 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -22907.791   -22907.791       -23080       -23080       333.15       333.15    60115.202    60115.202    3059.7668    3059.7668 
    1000   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1   -3709.8382   -3709.8382 
Loop time of 48.7115 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.531 hours/ns, 20.529 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.426     | 48.426     | 48.426     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036951   | 0.036951   | 0.036951   |   0.0 |  0.08
Output  | 5.09e-05   | 5.09e-05   | 5.09e-05   |   0.0 |  0.00
Modify  | 0.23029    | 0.23029    | 0.23029    |   0.0 |  0.47
Other   |            | 0.01837    |            |       |  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   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1   -3709.8382   -3709.8382 
    2000   -22736.054   -22736.054   -22913.154   -22913.154    342.61214    342.61214    60708.229    60708.229   -525.31784   -525.31784 
Loop time of 50.8121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.700 ns/day, 14.114 hours/ns, 19.680 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.557     | 50.557     | 50.557     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057491   | 0.057491   | 0.057491   |   0.0 |  0.11
Output  | 4.01e-05   | 4.01e-05   | 4.01e-05   |   0.0 |  0.00
Modify  | 0.17952    | 0.17952    | 0.17952    |   0.0 |  0.35
Other   |            | 0.01843    |            |       |  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:      310034.0 ave      310034 max      310034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310034
Ave neighs/atom = 77.508500
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   -22736.054   -22736.054   -22913.154   -22913.154    342.61214    342.61214    60708.229    60708.229   -525.31784   -525.31784 
    3000   -22738.201   -22738.201   -22913.914   -22913.914    339.92749    339.92749    60709.687    60709.687   -759.35413   -759.35413 
Loop time of 50.1674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.722 ns/day, 13.935 hours/ns, 19.933 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    | 49.915     | 49.915     | 49.915     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037191   | 0.037191   | 0.037191   |   0.0 |  0.07
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.19679    | 0.19679    | 0.19679    |   0.0 |  0.39
Other   |            | 0.01839    |            |       |  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:      310294.0 ave      310294 max      310294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310294
Ave neighs/atom = 77.573500
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   -22738.201   -22738.201   -22913.914   -22913.914    339.92749    339.92749    60709.687    60709.687   -759.35413   -759.35413 
    4000   -22732.743   -22732.743   -22909.708   -22909.708    342.35041    342.35041    60694.946    60694.946    835.29534    835.29534 
Loop time of 48.5292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.780 ns/day, 13.480 hours/ns, 20.606 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    | 48.291     | 48.291     | 48.291     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037624   | 0.037624   | 0.037624   |   0.0 |  0.08
Output  | 6.49e-05   | 6.49e-05   | 6.49e-05   |   0.0 |  0.00
Modify  | 0.18218    | 0.18218    | 0.18218    |   0.0 |  0.38
Other   |            | 0.01857    |            |       |  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:      310088.0 ave      310088 max      310088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310088
Ave neighs/atom = 77.522000
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   -22732.743   -22732.743   -22909.708   -22909.708    342.35041    342.35041    60694.946    60694.946    835.29534    835.29534 
    5000   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787     378.6242     378.6242 
Loop time of 49.3899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.157     | 49.157     | 49.157     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037489   | 0.037489   | 0.037489   |   0.0 |  0.08
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.17708    | 0.17708    | 0.17708    |   0.0 |  0.36
Other   |            | 0.01836    |            |       |  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:      310368.0 ave      310368 max      310368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310368
Ave neighs/atom = 77.592000
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 = 335.649616183039, Press = 323.63828167891
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   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787     378.6242     378.6242 
    6000   -22737.637   -22737.637    -22911.02    -22911.02    335.41966    335.41966    60683.166    60683.166    957.09305    957.09305 
Loop time of 47.6577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.238 hours/ns, 20.983 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.392     | 47.392     | 47.392     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037235   | 0.037235   | 0.037235   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.21039    | 0.21039    | 0.21039    |   0.0 |  0.44
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:      309946.0 ave      309946 max      309946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309946
Ave neighs/atom = 77.486500
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 = 333.595166274384, Press = -13.44207273815
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   -22737.637   -22737.637    -22911.02    -22911.02    335.41966    335.41966    60683.166    60683.166    957.09305    957.09305 
    7000   -22733.996   -22733.996    -22907.92    -22907.92    336.46831    336.46831    60721.483    60721.483   -450.13221   -450.13221 
Loop time of 45.6733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s
90.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.437     | 45.437     | 45.437     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037119   | 0.037119   | 0.037119   |   0.0 |  0.08
Output  | 4.01e-05   | 4.01e-05   | 4.01e-05   |   0.0 |  0.00
Modify  | 0.18046    | 0.18046    | 0.18046    |   0.0 |  0.40
Other   |            | 0.01831    |            |       |  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:      310282.0 ave      310282 max      310282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310282
Ave neighs/atom = 77.570500
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 = 332.972778049673, Press = 0.691531262381583
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   -22733.996   -22733.996    -22907.92    -22907.92    336.46831    336.46831    60721.483    60721.483   -450.13221   -450.13221 
    8000   -22738.779   -22738.779   -22910.184   -22910.184    331.59348    331.59348    60701.369    60701.369    246.58118    246.58118 
Loop time of 50.1749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.722 ns/day, 13.937 hours/ns, 19.930 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.957     | 49.957     | 49.957     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037329   | 0.037329   | 0.037329   |   0.0 |  0.07
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.16185    | 0.16185    | 0.16185    |   0.0 |  0.32
Other   |            | 0.01834    |            |       |  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:      309858.0 ave      309858 max      309858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309858
Ave neighs/atom = 77.464500
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 = 333.230956679971, Press = -15.1089937194659
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   -22738.779   -22738.779   -22910.184   -22910.184    331.59348    331.59348    60701.369    60701.369    246.58118    246.58118 
    9000   -22732.156   -22732.156   -22908.229   -22908.229    340.62351    340.62351    60665.572    60665.572    2131.3434    2131.3434 
Loop time of 50.1144 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.724 ns/day, 13.921 hours/ns, 19.954 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.853     | 49.853     | 49.853     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037612   | 0.037612   | 0.037612   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.20536    | 0.20536    | 0.20536    |   0.0 |  0.41
Other   |            | 0.0184     |            |       |  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:      310318.0 ave      310318 max      310318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310318
Ave neighs/atom = 77.579500
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 = 333.421333993142, Press = 5.19293052896554
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   -22732.156   -22732.156   -22908.229   -22908.229    340.62351    340.62351    60665.572    60665.572    2131.3434    2131.3434 
   10000   -22738.882   -22738.882   -22909.913   -22909.913    330.87124    330.87124    60748.362    60748.362   -1982.6405   -1982.6405 
Loop time of 48.8605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.572 hours/ns, 20.466 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    | 48.604     | 48.604     | 48.604     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036986   | 0.036986   | 0.036986   |   0.0 |  0.08
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.2013     | 0.2013     | 0.2013     |   0.0 |  0.41
Other   |            | 0.01824    |            |       |  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:      310142.0 ave      310142 max      310142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310142
Ave neighs/atom = 77.535500
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 = 333.762933772903, Press = -4.4565943115893
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   -22738.882   -22738.882   -22909.913   -22909.913    330.87124    330.87124    60748.362    60748.362   -1982.6405   -1982.6405 
   11000    -22732.41    -22732.41   -22906.032   -22906.032    335.88435    335.88435     60700.94     60700.94    836.76039    836.76039 
Loop time of 50.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.552     | 50.552     | 50.552     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037209   | 0.037209   | 0.037209   |   0.0 |  0.07
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.17714    | 0.17714    | 0.17714    |   0.0 |  0.35
Other   |            | 0.01847    |            |       |  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:      310086.0 ave      310086 max      310086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310086
Ave neighs/atom = 77.521500
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 = 333.640722855996, Press = -11.2858507819581
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    -22732.41    -22732.41   -22906.032   -22906.032    335.88435    335.88435     60700.94     60700.94    836.76039    836.76039 
   12000   -22738.942   -22738.942   -22911.471   -22911.471    333.76872    333.76872    60711.354    60711.354   -379.67911   -379.67911 
Loop time of 47.7704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.509     | 47.509     | 47.509     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037379   | 0.037379   | 0.037379   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.20512    | 0.20512    | 0.20512    |   0.0 |  0.43
Other   |            | 0.01867    |            |       |  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:      309940.0 ave      309940 max      309940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309940
Ave neighs/atom = 77.485000
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 = 333.658610217688, Press = 4.76178344457692
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   -22738.942   -22738.942   -22911.471   -22911.471    333.76872    333.76872    60711.354    60711.354   -379.67911   -379.67911 
   13000   -22732.329   -22732.329   -22906.987   -22906.987    337.88681    337.88681    60758.603    60758.603   -1946.5097   -1946.5097 
Loop time of 48.0456 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.798 ns/day, 13.346 hours/ns, 20.814 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    | 47.807     | 47.807     | 47.807     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037599   | 0.037599   | 0.037599   |   0.0 |  0.08
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.18242    | 0.18242    | 0.18242    |   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:      310178.0 ave      310178 max      310178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310178
Ave neighs/atom = 77.544500
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 = 333.782776820158, Press = -1.51977853358239
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   -22732.329   -22732.329   -22906.987   -22906.987    337.88681    337.88681    60758.603    60758.603   -1946.5097   -1946.5097 
   14000   -22737.395   -22737.395   -22909.662   -22909.662    333.26184    333.26184    60677.874    60677.874    1276.9847    1276.9847 
Loop time of 48.7036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.529 hours/ns, 20.532 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    | 48.439     | 48.439     | 48.439     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057446   | 0.057446   | 0.057446   |   0.0 |  0.12
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.18852    | 0.18852    | 0.18852    |   0.0 |  0.39
Other   |            | 0.01831    |            |       |  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:      309954.0 ave      309954 max      309954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309954
Ave neighs/atom = 77.488500
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 = 333.945693871214, Press = -2.64688916618213
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   -22737.395   -22737.395   -22909.662   -22909.662    333.26184    333.26184    60677.874    60677.874    1276.9847    1276.9847 
   15000   -22734.131   -22734.131   -22906.708   -22906.708    333.86038    333.86038    60739.753    60739.753   -1118.1291   -1118.1291 
Loop time of 43.0557 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.960 hours/ns, 23.226 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.826     | 42.826     | 42.826     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036913   | 0.036913   | 0.036913   |   0.0 |  0.09
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.17424    | 0.17424    | 0.17424    |   0.0 |  0.40
Other   |            | 0.01811    |            |       |  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:      310154.0 ave      310154 max      310154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310154
Ave neighs/atom = 77.538500
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 = 333.809917647458, Press = 2.70077162991221
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   -22734.131   -22734.131   -22906.708   -22906.708    333.86038    333.86038    60739.753    60739.753   -1118.1291   -1118.1291 
   16000   -22737.849   -22737.849   -22909.095   -22909.095    331.28647    331.28647    60728.016    60728.016   -935.49734   -935.49734 
Loop time of 43.9448 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.207 hours/ns, 22.756 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    | 43.708     | 43.708     | 43.708     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037291   | 0.037291   | 0.037291   |   0.0 |  0.08
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.181      | 0.181      | 0.181      |   0.0 |  0.41
Other   |            | 0.01821    |            |       |  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:      309878.0 ave      309878 max      309878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309878
Ave neighs/atom = 77.469500
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 = 333.829984756754, Press = -4.41674781519342
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   -22737.849   -22737.849   -22909.095   -22909.095    331.28647    331.28647    60728.016    60728.016   -935.49734   -935.49734 
   17000   -22733.987   -22733.987   -22906.462   -22906.462    333.66391    333.66391    60691.775    60691.775    1198.1513    1198.1513 
Loop time of 44.8338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.454 hours/ns, 22.305 timesteps/s
91.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.619     | 44.619     | 44.619     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036708   | 0.036708   | 0.036708   |   0.0 |  0.08
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.16002    | 0.16002    | 0.16002    |   0.0 |  0.36
Other   |            | 0.01822    |            |       |  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:      309928.0 ave      309928 max      309928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309928
Ave neighs/atom = 77.482000
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 = 333.731705063151, Press = -0.227219375481832
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   -22733.987   -22733.987   -22906.462   -22906.462    333.66391    333.66391    60691.775    60691.775    1198.1513    1198.1513 
   18000   -22742.867   -22742.867   -22911.818   -22911.818     326.8471     326.8471    60679.438    60679.438    1006.1744    1006.1744 
Loop time of 43.6142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.981 ns/day, 12.115 hours/ns, 22.928 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.375     | 43.375     | 43.375     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05837    | 0.05837    | 0.05837    |   0.0 |  0.13
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16271    | 0.16271    | 0.16271    |   0.0 |  0.37
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:      309994.0 ave      309994 max      309994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309994
Ave neighs/atom = 77.498500
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 = 333.574836537568, Press = 0.582442271437735
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   -22742.867   -22742.867   -22911.818   -22911.818     326.8471     326.8471    60679.438    60679.438    1006.1744    1006.1744 
   19000   -22734.197   -22734.197   -22908.749   -22908.749    337.68294    337.68294    60762.237    60762.237    -2331.541    -2331.541 
Loop time of 44.4805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.942 ns/day, 12.356 hours/ns, 22.482 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.241     | 44.241     | 44.241     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038656   | 0.038656   | 0.038656   |   0.0 |  0.09
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18206    | 0.18206    | 0.18206    |   0.0 |  0.41
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:      310222.0 ave      310222 max      310222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310222
Ave neighs/atom = 77.555500
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 = 333.530559494684, Press = -3.0409386482592
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   -22734.197   -22734.197   -22908.749   -22908.749    337.68294    337.68294    60762.237    60762.237    -2331.541    -2331.541 
   20000   -22735.262   -22735.262   -22909.689   -22909.689    337.44144    337.44144    60639.938    60639.938    3286.5021    3286.5021 
Loop time of 43.0854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.005 ns/day, 11.968 hours/ns, 23.210 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.871     | 42.871     | 42.871     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036793   | 0.036793   | 0.036793   |   0.0 |  0.09
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.15974    | 0.15974    | 0.15974    |   0.0 |  0.37
Other   |            | 0.01818    |            |       |  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:      309942.0 ave      309942 max      309942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309942
Ave neighs/atom = 77.485500
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 = 333.437383832643, Press = -3.53060232099161
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   -22735.262   -22735.262   -22909.689   -22909.689    337.44144    337.44144    60639.938    60639.938    3286.5021    3286.5021 
   21000   -22737.662   -22737.662   -22909.757   -22909.757    332.92912    332.92912    60631.165    60631.165    3606.8365    3606.8365 
Loop time of 44.5442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.940 ns/day, 12.373 hours/ns, 22.450 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.322     | 44.322     | 44.322     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037845   | 0.037845   | 0.037845   |   0.0 |  0.08
Output  | 6.25e-05   | 6.25e-05   | 6.25e-05   |   0.0 |  0.00
Modify  | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.37
Other   |            | 0.02087    |            |       |  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:      310256.0 ave      310256 max      310256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310256
Ave neighs/atom = 77.564000
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 = 333.51649961331, Press = 3.49660589143714
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   -22737.662   -22737.662   -22909.757   -22909.757    332.92912    332.92912    60631.165    60631.165    3606.8365    3606.8365 
   22000   -22738.531   -22738.531   -22910.518   -22910.518    332.71989    332.71989    60716.647    60716.647   -452.53606   -452.53606 
Loop time of 43.1218 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.004 ns/day, 11.978 hours/ns, 23.190 timesteps/s
95.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.905     | 42.905     | 42.905     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037209   | 0.037209   | 0.037209   |   0.0 |  0.09
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.16107    | 0.16107    | 0.16107    |   0.0 |  0.37
Other   |            | 0.01831    |            |       |  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:      310296.0 ave      310296 max      310296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310296
Ave neighs/atom = 77.574000
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 = 333.48237451456, Press = 1.01785042202834
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   -22738.531   -22738.531   -22910.518   -22910.518    332.71989    332.71989    60716.647    60716.647   -452.53606   -452.53606 
   23000   -22735.937   -22735.937   -22909.263   -22909.263    335.30974    335.30974    60710.075    60710.075   -54.062362   -54.062362 
Loop time of 43.4812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.987 ns/day, 12.078 hours/ns, 22.998 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    | 43.263     | 43.263     | 43.263     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036863   | 0.036863   | 0.036863   |   0.0 |  0.08
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.1629     | 0.1629     | 0.1629     |   0.0 |  0.37
Other   |            | 0.01824    |            |       |  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:      310252.0 ave      310252 max      310252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310252
Ave neighs/atom = 77.563000
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 = 333.336330645107, Press = -0.885092949741304
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   -22735.937   -22735.937   -22909.263   -22909.263    335.30974    335.30974    60710.075    60710.075   -54.062362   -54.062362 
   24000   -22740.094   -22740.094   -22910.361   -22910.361    329.39452    329.39452    60730.168    60730.168   -1248.8363   -1248.8363 
Loop time of 44.7614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.930 ns/day, 12.434 hours/ns, 22.341 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.539     | 44.539     | 44.539     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037114   | 0.037114   | 0.037114   |   0.0 |  0.08
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.1671     | 0.1671     | 0.1671     |   0.0 |  0.37
Other   |            | 0.01837    |            |       |  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:      310002.0 ave      310002 max      310002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310002
Ave neighs/atom = 77.500500
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 = 333.331434357108, Press = -2.06262608542661
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   -22740.094   -22740.094   -22910.361   -22910.361    329.39452    329.39452    60730.168    60730.168   -1248.8363   -1248.8363 
   25000   -22737.948   -22737.948   -22908.861   -22908.861    330.64193    330.64193    60674.274    60674.274    1514.8794    1514.8794 
Loop time of 44.3535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 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    | 44.136     | 44.136     | 44.136     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037445   | 0.037445   | 0.037445   |   0.0 |  0.08
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.16175    | 0.16175    | 0.16175    |   0.0 |  0.36
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:      309966.0 ave      309966 max      309966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309966
Ave neighs/atom = 77.491500
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 = 333.29540252362, Press = -2.55519255145095
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   -22737.948   -22737.948   -22908.861   -22908.861    330.64193    330.64193    60674.274    60674.274    1514.8794    1514.8794 
   26000   -22741.435   -22741.435   -22911.303   -22911.303    328.62048    328.62048    60688.694    60688.694    515.46954    515.46954 
Loop time of 43.6967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.138 hours/ns, 22.885 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.481     | 43.481     | 43.481     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03698    | 0.03698    | 0.03698    |   0.0 |  0.08
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.16073    | 0.16073    | 0.16073    |   0.0 |  0.37
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:      310094.0 ave      310094 max      310094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310094
Ave neighs/atom = 77.523500
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 = 333.299697055121, Press = 1.62751110697994
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   -22741.435   -22741.435   -22911.303   -22911.303    328.62048    328.62048    60688.694    60688.694    515.46954    515.46954 
   27000   -22735.649   -22735.649    -22906.97    -22906.97    331.43115    331.43115    60741.506    60741.506   -1303.2041   -1303.2041 
Loop time of 43.1494 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.002 ns/day, 11.986 hours/ns, 23.175 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.933     | 42.933     | 42.933     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036852   | 0.036852   | 0.036852   |   0.0 |  0.09
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.1612     | 0.1612     | 0.1612     |   0.0 |  0.37
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:      310118.0 ave      310118 max      310118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310118
Ave neighs/atom = 77.529500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60709.0596380227

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0