# 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -22918.129   -22918.129       -23080       -23080       313.15       313.15    60115.202    60115.202    2876.0788    2876.0788 
    1000   -22748.002   -22748.002   -22919.059   -22919.059    330.92187    330.92187    60739.134    60739.134   -2735.3129   -2735.3129 
Loop time of 49.7634 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.823 hours/ns, 20.095 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.505     | 49.505     | 49.505     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037225   | 0.037225   | 0.037225   |   0.0 |  0.07
Output  | 5.29e-05   | 5.29e-05   | 5.29e-05   |   0.0 |  0.00
Modify  | 0.20079    | 0.20079    | 0.20079    |   0.0 |  0.40
Other   |            | 0.01984    |            |       |  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   -22748.002   -22748.002   -22919.059   -22919.059    330.92187    330.92187    60739.134    60739.134   -2735.3129   -2735.3129 
    2000    -22756.51    -22756.51   -22923.269   -22923.269    322.60775    322.60775     60686.67     60686.67   -1067.3135   -1067.3135 
Loop time of 52.1989 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.865     | 51.865     | 51.865     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057311   | 0.057311   | 0.057311   |   0.0 |  0.11
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.25846    | 0.25846    | 0.25846    |   0.0 |  0.50
Other   |            | 0.01842    |            |       |  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:      310400.0 ave      310400 max      310400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310400
Ave neighs/atom = 77.600000
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    -22756.51    -22756.51   -22923.269   -22923.269    322.60775    322.60775     60686.67     60686.67   -1067.3135   -1067.3135 
    3000   -22758.464   -22758.464   -22923.823   -22923.823    319.89695    319.89695    60691.549    60691.549   -1433.6642   -1433.6642 
Loop time of 50.4607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.017 hours/ns, 19.817 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.212     | 50.212     | 50.212     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037213   | 0.037213   | 0.037213   |   0.0 |  0.07
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.19304    | 0.19304    | 0.19304    |   0.0 |  0.38
Other   |            | 0.01823    |            |       |  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:      310634.0 ave      310634 max      310634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310634
Ave neighs/atom = 77.658500
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   -22758.464   -22758.464   -22923.823   -22923.823    319.89695    319.89695    60691.549    60691.549   -1433.6642   -1433.6642 
    4000   -22753.324   -22753.324   -22920.512   -22920.512    323.43652    323.43652    60628.318    60628.318    2311.0215    2311.0215 
Loop time of 49.5011 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.745 ns/day, 13.750 hours/ns, 20.202 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.267     | 49.267     | 49.267     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037417   | 0.037417   | 0.037417   |   0.0 |  0.08
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.17836    | 0.17836    | 0.17836    |   0.0 |  0.36
Other   |            | 0.0185     |            |       |  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:      310366.0 ave      310366 max      310366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310366
Ave neighs/atom = 77.591500
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   -22753.324   -22753.324   -22920.512   -22920.512    323.43652    323.43652    60628.318    60628.318    2311.0215    2311.0215 
    5000   -22758.552   -22758.552   -22917.089   -22917.089    306.70073    306.70073    60714.536    60714.536   -1675.9867   -1675.9867 
Loop time of 47.1786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.831 ns/day, 13.105 hours/ns, 21.196 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.944     | 46.944     | 46.944     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037713   | 0.037713   | 0.037713   |   0.0 |  0.08
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.17847    | 0.17847    | 0.17847    |   0.0 |  0.38
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:      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 = 316.113307835304, Press = 504.948465206179
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   -22758.552   -22758.552   -22917.089   -22917.089    306.70073    306.70073    60714.536    60714.536   -1675.9867   -1675.9867 
    6000   -22757.807   -22757.807   -22921.574   -22921.574    316.81813    316.81813     60618.93     60618.93    2344.1853    2344.1853 
Loop time of 47.9174 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.803 ns/day, 13.310 hours/ns, 20.869 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.641     | 47.641     | 47.641     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036762   | 0.036762   | 0.036762   |   0.0 |  0.08
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.22148    | 0.22148    | 0.22148    |   0.0 |  0.46
Other   |            | 0.01842    |            |       |  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:      310236.0 ave      310236 max      310236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310236
Ave neighs/atom = 77.559000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.585576244922, Press = 42.2740904682218
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   -22757.807   -22757.807   -22921.574   -22921.574    316.81813    316.81813     60618.93     60618.93    2344.1853    2344.1853 
    7000   -22754.957   -22754.957    -22917.17    -22917.17     313.8125     313.8125    60693.822    60693.822   -615.57535   -615.57535 
Loop time of 47.2963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.827 ns/day, 13.138 hours/ns, 21.143 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.999     | 46.999     | 46.999     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057514   | 0.057514   | 0.057514   |   0.0 |  0.12
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.22159    | 0.22159    | 0.22159    |   0.0 |  0.47
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:      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 = 312.987105961594, Press = 10.0552748208305
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   -22754.957   -22754.957    -22917.17    -22917.17     313.8125     313.8125    60693.822    60693.822   -615.57535   -615.57535 
    8000   -22757.677   -22757.677   -22919.102   -22919.102     312.2879     312.2879    60670.182    60670.182    333.63737    333.63737 
Loop time of 49.0352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.762 ns/day, 13.621 hours/ns, 20.394 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    | 48.816     | 48.816     | 48.816     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037306   | 0.037306   | 0.037306   |   0.0 |  0.08
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.16326    | 0.16326    | 0.16326    |   0.0 |  0.33
Other   |            | 0.01846    |            |       |  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:      310226.0 ave      310226 max      310226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310226
Ave neighs/atom = 77.556500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.311443778675, Press = 9.16110868568758
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   -22757.677   -22757.677   -22919.102   -22919.102     312.2879     312.2879    60670.182    60670.182    333.63737    333.63737 
    9000   -22757.264   -22757.264   -22920.489   -22920.489    315.76861    315.76861    60654.296    60654.296      802.708      802.708 
Loop time of 47.1308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.833 ns/day, 13.092 hours/ns, 21.218 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.911     | 46.911     | 46.911     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036907   | 0.036907   | 0.036907   |   0.0 |  0.08
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.16434    | 0.16434    | 0.16434    |   0.0 |  0.35
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:      310570.0 ave      310570 max      310570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310570
Ave neighs/atom = 77.642500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.150126774778, Press = 13.7274346021462
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   -22757.264   -22757.264   -22920.489   -22920.489    315.76861    315.76861    60654.296    60654.296      802.708      802.708 
   10000   -22760.123   -22760.123   -22919.311   -22919.311    307.96036    307.96036     60659.84     60659.84    654.20327    654.20327 
Loop time of 49.0058 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.763 ns/day, 13.613 hours/ns, 20.406 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    | 48.747     | 48.747     | 48.747     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057295   | 0.057295   | 0.057295   |   0.0 |  0.12
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18275    | 0.18275    | 0.18275    |   0.0 |  0.37
Other   |            | 0.01865    |            |       |  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:      310474.0 ave      310474 max      310474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310474
Ave neighs/atom = 77.618500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.074919197222, Press = 0.317878253524189
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   -22760.123   -22760.123   -22919.311   -22919.311    307.96036    307.96036     60659.84     60659.84    654.20327    654.20327 
   11000   -22761.686   -22761.686   -22921.095   -22921.095    308.38694    308.38694    60709.435    60709.435   -1823.4372   -1823.4372 
Loop time of 48.6897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.525 hours/ns, 20.538 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.363     | 48.363     | 48.363     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036979   | 0.036979   | 0.036979   |   0.0 |  0.08
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.27155    | 0.27155    | 0.27155    |   0.0 |  0.56
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:      310524.0 ave      310524 max      310524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310524
Ave neighs/atom = 77.631000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.730093582851, Press = 2.33224866443118
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   -22761.686   -22761.686   -22921.095   -22921.095    308.38694    308.38694    60709.435    60709.435   -1823.4372   -1823.4372 
   12000   -22756.204   -22756.204   -22918.314   -22918.314    313.61418    313.61418    60680.399    60680.399   -42.142043   -42.142043 
Loop time of 48.0777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.797 ns/day, 13.355 hours/ns, 20.800 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    | 47.861     | 47.861     | 47.861     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037109   | 0.037109   | 0.037109   |   0.0 |  0.08
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16143    | 0.16143    | 0.16143    |   0.0 |  0.34
Other   |            | 0.01827    |            |       |  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 = 312.686371651301, Press = 5.81898388417936
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   -22756.204   -22756.204   -22918.314   -22918.314    313.61418    313.61418    60680.399    60680.399   -42.142043   -42.142043 
   13000   -22755.553   -22755.553   -22920.522   -22920.522      319.142      319.142    60682.742    60682.742   -423.85684   -423.85684 
Loop time of 48.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.551 hours/ns, 20.499 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.525     | 48.525     | 48.525     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05723    | 0.05723    | 0.05723    |   0.0 |  0.12
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18375    | 0.18375    | 0.18375    |   0.0 |  0.38
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:      310412.0 ave      310412 max      310412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310412
Ave neighs/atom = 77.603000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.543825948713, Press = 7.32235379169616
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   -22755.553   -22755.553   -22920.522   -22920.522      319.142      319.142    60682.742    60682.742   -423.85684   -423.85684 
   14000   -22758.119   -22758.119   -22922.429   -22922.429    317.86713    317.86713    60657.101    60657.101    429.29732    429.29732 
Loop time of 49.0031 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.763 ns/day, 13.612 hours/ns, 20.407 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.765     | 48.765     | 48.765     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037077   | 0.037077   | 0.037077   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.1828     | 0.1828     | 0.1828     |   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:      310400.0 ave      310400 max      310400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310400
Ave neighs/atom = 77.600000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.818169468207, Press = 3.1532236507129
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   -22758.119   -22758.119   -22922.429   -22922.429    317.86713    317.86713    60657.101    60657.101    429.29732    429.29732 
   15000   -22753.462   -22753.462   -22915.002   -22915.002     312.5102     312.5102    60685.739    60685.739    151.21999    151.21999 
Loop time of 47.1441 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.833 ns/day, 13.096 hours/ns, 21.212 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.915     | 46.915     | 46.915     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037251   | 0.037251   | 0.037251   |   0.0 |  0.08
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.17319    | 0.17319    | 0.17319    |   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:      310524.0 ave      310524 max      310524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310524
Ave neighs/atom = 77.631000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.88714973425, Press = 2.49746809413655
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   -22753.462   -22753.462   -22915.002   -22915.002     312.5102     312.5102    60685.739    60685.739    151.21999    151.21999 
   16000    -22756.83    -22756.83   -22916.808   -22916.808    309.48763    309.48763    60665.596    60665.596    759.80309    759.80309 
Loop time of 44.1409 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 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    | 43.916     | 43.916     | 43.916     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03732    | 0.03732    | 0.03732    |   0.0 |  0.08
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.16913    | 0.16913    | 0.16913    |   0.0 |  0.38
Other   |            | 0.01842    |            |       |  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:      310322.0 ave      310322 max      310322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310322
Ave neighs/atom = 77.580500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.045664838238, Press = 2.69326975538407
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    -22756.83    -22756.83   -22916.808   -22916.808    309.48763    309.48763    60665.596    60665.596    759.80309    759.80309 
   17000    -22760.19    -22760.19    -22919.57    -22919.57    308.33102    308.33102    60648.148    60648.148    1152.4485    1152.4485 
Loop time of 42.6864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.024 ns/day, 11.857 hours/ns, 23.427 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.449     | 42.449     | 42.449     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036755   | 0.036755   | 0.036755   |   0.0 |  0.09
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.18213    | 0.18213    | 0.18213    |   0.0 |  0.43
Other   |            | 0.01832    |            |       |  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:      310314.0 ave      310314 max      310314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310314
Ave neighs/atom = 77.578500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.928059545349, Press = 4.33508413246979
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    -22760.19    -22760.19    -22919.57    -22919.57    308.33102    308.33102    60648.148    60648.148    1152.4485    1152.4485 
   18000   -22757.077   -22757.077   -22917.474   -22917.474    310.29913    310.29913     60649.04     60649.04    1447.5164    1447.5164 
Loop time of 45.6051 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.895 ns/day, 12.668 hours/ns, 21.927 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.366     | 45.366     | 45.366     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037244   | 0.037244   | 0.037244   |   0.0 |  0.08
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.18317    | 0.18317    | 0.18317    |   0.0 |  0.40
Other   |            | 0.01877    |            |       |  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:      310436.0 ave      310436 max      310436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310436
Ave neighs/atom = 77.609000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.916772909466, Press = 0.984959754204456
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   -22757.077   -22757.077   -22917.474   -22917.474    310.29913    310.29913     60649.04     60649.04    1447.5164    1447.5164 
   19000   -22757.328   -22757.328   -22919.636   -22919.636    313.99706    313.99706    60749.107    60749.107   -3425.4032   -3425.4032 
Loop time of 44.7024 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.933 ns/day, 12.417 hours/ns, 22.370 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.481     | 44.481     | 44.481     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036944   | 0.036944   | 0.036944   |   0.0 |  0.08
Output  | 5.86e-05   | 5.86e-05   | 5.86e-05   |   0.0 |  0.00
Modify  | 0.16585    | 0.16585    | 0.16585    |   0.0 |  0.37
Other   |            | 0.01835    |            |       |  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:      310504.0 ave      310504 max      310504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310504
Ave neighs/atom = 77.626000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.987200221341, Press = 2.76668115195628
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   -22757.328   -22757.328   -22919.636   -22919.636    313.99706    313.99706    60749.107    60749.107   -3425.4032   -3425.4032 
   20000   -22759.006   -22759.006   -22920.118   -22920.118    311.68377    311.68377    60638.133    60638.133    1721.0927    1721.0927 
Loop time of 45.2237 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.562 hours/ns, 22.112 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.007     | 45.007     | 45.007     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036692   | 0.036692   | 0.036692   |   0.0 |  0.08
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.16134    | 0.16134    | 0.16134    |   0.0 |  0.36
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:      310412.0 ave      310412 max      310412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310412
Ave neighs/atom = 77.603000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.93566900622, Press = 1.65383338897266
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   -22759.006   -22759.006   -22920.118   -22920.118    311.68377    311.68377    60638.133    60638.133    1721.0927    1721.0927 
   21000    -22761.08    -22761.08   -22922.037   -22922.037    311.38303    311.38303    60627.724    60627.724    1834.9332    1834.9332 
Loop time of 43.9613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.211 hours/ns, 22.747 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.745     | 43.745     | 43.745     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037077   | 0.037077   | 0.037077   |   0.0 |  0.08
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.16135    | 0.16135    | 0.16135    |   0.0 |  0.37
Other   |            | 0.01832    |            |       |  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:      310606.0 ave      310606 max      310606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310606
Ave neighs/atom = 77.651500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.927434653495, Press = 3.20086176463582
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    -22761.08    -22761.08   -22922.037   -22922.037    311.38303    311.38303    60627.724    60627.724    1834.9332    1834.9332 
   22000   -22753.152   -22753.152   -22916.507   -22916.507    316.02075    316.02075    60634.746    60634.746    2369.4344    2369.4344 
Loop time of 45.8091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.886 ns/day, 12.725 hours/ns, 21.830 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.561     | 45.561     | 45.561     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036843   | 0.036843   | 0.036843   |   0.0 |  0.08
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.17237    | 0.17237    | 0.17237    |   0.0 |  0.38
Other   |            | 0.03859    |            |       |  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:      310542.0 ave      310542 max      310542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310542
Ave neighs/atom = 77.635500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.914150619728, Press = 2.72865968781926
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   -22753.152   -22753.152   -22916.507   -22916.507    316.02075    316.02075    60634.746    60634.746    2369.4344    2369.4344 
   23000   -22757.537   -22757.537   -22918.996   -22918.996    312.35381    312.35381    60691.996    60691.996   -685.06144   -685.06144 
Loop time of 43.7468 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.975 ns/day, 12.152 hours/ns, 22.859 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.524     | 43.524     | 43.524     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04205    | 0.04205    | 0.04205    |   0.0 |  0.10
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.16204    | 0.16204    | 0.16204    |   0.0 |  0.37
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:      310482.0 ave      310482 max      310482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310482
Ave neighs/atom = 77.620500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906795344446, Press = 1.23650050994815
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   -22757.537   -22757.537   -22918.996   -22918.996    312.35381    312.35381    60691.996    60691.996   -685.06144   -685.06144 
   24000   -22760.352   -22760.352   -22920.818   -22920.818    310.43262    310.43262    60709.852    60709.852      -1885.4      -1885.4 
Loop time of 43.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.214 hours/ns, 22.743 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.751     | 43.751     | 43.751     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036894   | 0.036894   | 0.036894   |   0.0 |  0.08
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.16258    | 0.16258    | 0.16258    |   0.0 |  0.37
Other   |            | 0.01931    |            |       |  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:      310380.0 ave      310380 max      310380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310380
Ave neighs/atom = 77.595000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.913505268376, Press = 0.749188208028959
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   -22760.352   -22760.352   -22920.818   -22920.818    310.43262    310.43262    60709.852    60709.852      -1885.4      -1885.4 
   25000   -22757.217   -22757.217   -22916.958   -22916.958    309.02882    309.02882    60629.096    60629.096    2464.3054    2464.3054 
Loop time of 44.3563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.138     | 44.138     | 44.138     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037742   | 0.037742   | 0.037742   |   0.0 |  0.09
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.16244    | 0.16244    | 0.16244    |   0.0 |  0.37
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:      310394.0 ave      310394 max      310394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310394
Ave neighs/atom = 77.598500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911001655583, Press = 2.27157953023454
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   -22757.217   -22757.217   -22916.958   -22916.958    309.02882    309.02882    60629.096    60629.096    2464.3054    2464.3054 
   26000   -22760.162   -22760.162   -22921.254   -22921.254    311.64216    311.64216    60687.927    60687.927   -764.31805   -764.31805 
Loop time of 43.8768 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.658     | 43.658     | 43.658     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037224   | 0.037224   | 0.037224   |   0.0 |  0.08
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.16264    | 0.16264    | 0.16264    |   0.0 |  0.37
Other   |            | 0.01888    |            |       |  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:      310490.0 ave      310490 max      310490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310490
Ave neighs/atom = 77.622500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.861533943071, Press = -0.570018053836255
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   -22760.162   -22760.162   -22921.254   -22921.254    311.64216    311.64216    60687.927    60687.927   -764.31805   -764.31805 
   27000   -22755.503   -22755.503   -22920.303   -22920.303    318.81783    318.81783    60673.046    60673.046    36.598044    36.598044 
Loop time of 42.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.052 ns/day, 11.695 hours/ns, 23.751 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.874     | 41.874     | 41.874     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036946   | 0.036946   | 0.036946   |   0.0 |  0.09
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.17376    | 0.17376    | 0.17376    |   0.0 |  0.41
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:      310548.0 ave      310548 max      310548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310548
Ave neighs/atom = 77.637000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887144471366, Press = 2.90408110037018
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 
   27000   -22755.503   -22755.503   -22920.303   -22920.303    318.81783    318.81783    60673.046    60673.046    36.598044    36.598044 
   28000   -22755.856   -22755.856   -22917.622   -22917.622    312.94696    312.94696    60674.398    60674.398    172.96951    172.96951 
Loop time of 39.3524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.196 ns/day, 10.931 hours/ns, 25.411 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.143     | 39.143     | 39.143     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035486   | 0.035486   | 0.035486   |   0.0 |  0.09
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.15655    | 0.15655    | 0.15655    |   0.0 |  0.40
Other   |            | 0.01767    |            |       |  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:      310472.0 ave      310472 max      310472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310472
Ave neighs/atom = 77.618000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.845648123834, Press = 1.24783426036956
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 
   28000   -22755.856   -22755.856   -22917.622   -22917.622    312.94696    312.94696    60674.398    60674.398    172.96951    172.96951 
   29000   -22762.089   -22762.089   -22919.357   -22919.357    304.24631    304.24631    60677.507    60677.507    -235.2423    -235.2423 
Loop time of 39.1424 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.207 ns/day, 10.873 hours/ns, 25.548 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.933     | 38.933     | 38.933     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035344   | 0.035344   | 0.035344   |   0.0 |  0.09
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.15602    | 0.15602    | 0.15602    |   0.0 |  0.40
Other   |            | 0.0176     |            |       |  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:      310350.0 ave      310350 max      310350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310350
Ave neighs/atom = 77.587500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.807623469927, Press = -0.375884921996047
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 
   29000   -22762.089   -22762.089   -22919.357   -22919.357    304.24631    304.24631    60677.507    60677.507    -235.2423    -235.2423 
   30000   -22751.958   -22751.958    -22915.09    -22915.09    315.58991    315.58991    60638.634    60638.634    2245.6386    2245.6386 
Loop time of 39.1154 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.209 ns/day, 10.865 hours/ns, 25.565 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.905     | 38.905     | 38.905     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035371   | 0.035371   | 0.035371   |   0.0 |  0.09
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.15747    | 0.15747    | 0.15747    |   0.0 |  0.40
Other   |            | 0.01759    |            |       |  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:      310376.0 ave      310376 max      310376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310376
Ave neighs/atom = 77.594000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.888433599789, Press = 3.17378364788882
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 
   30000   -22751.958   -22751.958    -22915.09    -22915.09    315.58991    315.58991    60638.634    60638.634    2245.6386    2245.6386 
   31000   -22760.346   -22760.346   -22920.928   -22920.928     310.6554     310.6554    60676.475    60676.475    -306.0677    -306.0677 
Loop time of 39.2587 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.201 ns/day, 10.905 hours/ns, 25.472 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.048     | 39.048     | 39.048     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035783   | 0.035783   | 0.035783   |   0.0 |  0.09
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.15717    | 0.15717    | 0.15717    |   0.0 |  0.40
Other   |            | 0.01754    |            |       |  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:      310322.0 ave      310322 max      310322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310322
Ave neighs/atom = 77.580500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.903629516938, Press = 0.586270801809215
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 
   31000   -22760.346   -22760.346   -22920.928   -22920.928     310.6554     310.6554    60676.475    60676.475    -306.0677    -306.0677 
   32000   -22753.002   -22753.002   -22919.931   -22919.931     322.9349     322.9349     60694.35     60694.35   -865.08791   -865.08791 
Loop time of 38.4248 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.674 hours/ns, 26.025 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.218     | 38.218     | 38.218     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035031   | 0.035031   | 0.035031   |   0.0 |  0.09
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.15471    | 0.15471    | 0.15471    |   0.0 |  0.40
Other   |            | 0.01729    |            |       |  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:      310488.0 ave      310488 max      310488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310488
Ave neighs/atom = 77.622000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.97527097349, Press = 1.870731366514
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 
   32000   -22753.002   -22753.002   -22919.931   -22919.931     322.9349     322.9349     60694.35     60694.35   -865.08791   -865.08791 
   33000   -22759.563   -22759.563   -22921.882   -22921.882    314.01803    314.01803    60652.696    60652.696    770.97461    770.97461 
Loop time of 38.5492 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.708 hours/ns, 25.941 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.342     | 38.342     | 38.342     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035031   | 0.035031   | 0.035031   |   0.0 |  0.09
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.15491    | 0.15491    | 0.15491    |   0.0 |  0.40
Other   |            | 0.01727    |            |       |  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:      310396.0 ave      310396 max      310396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310396
Ave neighs/atom = 77.599000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.05234146188, Press = 0.266756683391645
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 
   33000   -22759.563   -22759.563   -22921.882   -22921.882    314.01803    314.01803    60652.696    60652.696    770.97461    770.97461 
   34000   -22757.686   -22757.686   -22918.682   -22918.682    311.45929    311.45929    60718.099    60718.099   -1902.3548   -1902.3548 
Loop time of 37.2819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.317 ns/day, 10.356 hours/ns, 26.823 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.077     | 37.077     | 37.077     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03437    | 0.03437    | 0.03437    |   0.0 |  0.09
Output  | 5.59e-05   | 5.59e-05   | 5.59e-05   |   0.0 |  0.00
Modify  | 0.1539     | 0.1539     | 0.1539     |   0.0 |  0.41
Other   |            | 0.01696    |            |       |  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:      310624.0 ave      310624 max      310624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310624
Ave neighs/atom = 77.656000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.0503693409, Press = 2.30179767632124
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 
   34000   -22757.686   -22757.686   -22918.682   -22918.682    311.45929    311.45929    60718.099    60718.099   -1902.3548   -1902.3548 
   35000   -22754.842   -22754.842   -22919.018   -22919.018    317.60996    317.60996    60637.196    60637.196    1995.2657    1995.2657 
Loop time of 38.315 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.643 hours/ns, 26.099 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.108     | 38.108     | 38.108     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034965   | 0.034965   | 0.034965   |   0.0 |  0.09
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.1549     | 0.1549     | 0.1549     |   0.0 |  0.40
Other   |            | 0.01758    |            |       |  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:      310460.0 ave      310460 max      310460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310460
Ave neighs/atom = 77.615000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.115103554454, Press = 1.89147394707112
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 
   35000   -22754.842   -22754.842   -22919.018   -22919.018    317.60996    317.60996    60637.196    60637.196    1995.2657    1995.2657 
   36000   -22758.874   -22758.874   -22918.539   -22918.539    308.88275    308.88275    60674.461    60674.461    149.30909    149.30909 
Loop time of 38.3402 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.254 ns/day, 10.650 hours/ns, 26.082 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.134     | 38.134     | 38.134     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034908   | 0.034908   | 0.034908   |   0.0 |  0.09
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.1539     | 0.1539     | 0.1539     |   0.0 |  0.40
Other   |            | 0.01725    |            |       |  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:      310568.0 ave      310568 max      310568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310568
Ave neighs/atom = 77.642000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
60675.9506580781

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0