# 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 3.9173715263605122*${_u_distance}
variable latticeconst_converted equal 3.9173715263605122*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737152636051
Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715
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 (39.173715 39.173715 39.173715)
  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_KimSeolJi_2017_PtAl__MO_793141037706_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 60115.198698193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.198698193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.198698193 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    60115.199    60115.199     2876.087     2876.087 
    1000   -22748.002   -22748.002   -22919.059   -22919.059    330.92187    330.92187    60739.134    60739.134    -2735.313    -2735.313 
Loop time of 159.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.543 ns/day, 44.239 hours/ns, 6.279 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.81     | 158.81     | 158.81     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08926    | 0.08926    | 0.08926    |   0.0 |  0.06
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.30875    | 0.30875    | 0.30875    |   0.0 |  0.19
Other   |            | 0.05202    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    -2735.313    -2735.313 
    2000    -22756.51    -22756.51   -22923.269   -22923.269    322.60775    322.60775     60686.67     60686.67   -1067.3121   -1067.3121 
Loop time of 165.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 45.934 hours/ns, 6.047 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.88     | 164.88     | 164.88     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13089    | 0.13089    | 0.13089    |   0.0 |  0.08
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.30086    | 0.30086    | 0.30086    |   0.0 |  0.18
Other   |            | 0.05008    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8162.00 ave        8162 max        8162 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:      558608.0 ave      558608 max      558608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558608
Ave neighs/atom = 139.65200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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   -1067.3121   -1067.3121 
    3000   -22758.464   -22758.464   -22923.823   -22923.823    319.89695    319.89695    60691.549    60691.549   -1433.6647   -1433.6647 
Loop time of 170.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.303 hours/ns, 5.872 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.83     | 169.83     | 169.83     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11072    | 0.11072    | 0.11072    |   0.0 |  0.07
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.30963    | 0.30963    | 0.30963    |   0.0 |  0.18
Other   |            | 0.03977    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8162.00 ave        8162 max        8162 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:      558782.0 ave      558782 max      558782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558782
Ave neighs/atom = 139.69550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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   -1433.6647   -1433.6647 
    4000   -22753.324   -22753.324   -22920.512   -22920.512    323.43652    323.43652    60628.318    60628.318     2311.018     2311.018 
Loop time of 166.357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.519 ns/day, 46.210 hours/ns, 6.011 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.74     | 165.74     | 165.74     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13373    | 0.13373    | 0.13373    |   0.0 |  0.08
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.41207    | 0.41207    | 0.41207    |   0.0 |  0.25
Other   |            | 0.07022    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8157.00 ave        8157 max        8157 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:      558614.0 ave      558614 max      558614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558614
Ave neighs/atom = 139.65350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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     2311.018     2311.018 
    5000   -22758.552   -22758.552   -22917.089   -22917.089    306.70073    306.70073    60714.536    60714.536   -1675.9829   -1675.9829 
Loop time of 169.209 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.511 ns/day, 47.002 hours/ns, 5.910 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.73     | 168.73     | 168.73     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11725    | 0.11725    | 0.11725    |   0.0 |  0.07
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.32248    | 0.32248    | 0.32248    |   0.0 |  0.19
Other   |            | 0.04028    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8169.00 ave        8169 max        8169 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:      558858.0 ave      558858 max      558858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558858
Ave neighs/atom = 139.71450
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 = 316.113308031785, Press = 504.948250021088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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   -1675.9829   -1675.9829 
    6000   -22757.807   -22757.807   -22921.574   -22921.574    316.81813    316.81813     60618.93     60618.93     2344.188     2344.188 
Loop time of 165.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 46.010 hours/ns, 6.037 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.99     | 164.99     | 164.99     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091171   | 0.091171   | 0.091171   |   0.0 |  0.06
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.45884    | 0.45884    | 0.45884    |   0.0 |  0.28
Other   |            | 0.09978    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8142.00 ave        8142 max        8142 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:      558516.0 ave      558516 max      558516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558516
Ave neighs/atom = 139.62900
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 = 313.585576601491, Press = 42.2740740341362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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     2344.188     2344.188 
    7000   -22754.957   -22754.957    -22917.17    -22917.17     313.8125     313.8125    60693.822    60693.822   -615.57255   -615.57255 
Loop time of 165.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.523 ns/day, 45.891 hours/ns, 6.053 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.66     | 164.66     | 164.66     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11079    | 0.11079    | 0.11079    |   0.0 |  0.07
Output  | 4.18e-05   | 4.18e-05   | 4.18e-05   |   0.0 |  0.00
Modify  | 0.41545    | 0.41545    | 0.41545    |   0.0 |  0.25
Other   |            | 0.01969    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8161.00 ave        8161 max        8161 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:      558836.0 ave      558836 max      558836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558836
Ave neighs/atom = 139.70900
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 = 312.987105880405, Press = 10.0552740691746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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   -615.57255   -615.57255 
    8000   -22757.677   -22757.677   -22919.102   -22919.102    312.28789    312.28789    60670.182    60670.182    333.63241    333.63241 
Loop time of 165.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.038 hours/ns, 6.034 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.19     | 165.19     | 165.19     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092099   | 0.092099   | 0.092099   |   0.0 |  0.06
Output  | 5.75e-05   | 5.75e-05   | 5.75e-05   |   0.0 |  0.00
Modify  | 0.41707    | 0.41707    | 0.41707    |   0.0 |  0.25
Other   |            | 0.03984    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8166.00 ave        8166 max        8166 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:      558578.0 ave      558578 max      558578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558578
Ave neighs/atom = 139.64450
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 = 313.311443149111, Press = 9.16108308628577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    312.28789    312.28789    60670.182    60670.182    333.63241    333.63241 
    9000   -22757.264   -22757.264   -22920.489   -22920.489    315.76862    315.76862    60654.296    60654.296    802.71215    802.71215 
Loop time of 164.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.708 hours/ns, 6.077 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.04     | 164.04     | 164.04     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072394   | 0.072394   | 0.072394   |   0.0 |  0.04
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.39435    | 0.39435    | 0.39435    |   0.0 |  0.24
Other   |            | 0.03714    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8168.00 ave        8168 max        8168 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:      558704.0 ave      558704 max      558704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558704
Ave neighs/atom = 139.67600
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 = 313.150127208305, Press = 13.7274272927763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    315.76862    315.76862    60654.296    60654.296    802.71215    802.71215 
   10000   -22760.123   -22760.123   -22919.311   -22919.311    307.96029    307.96029     60659.84     60659.84    654.19922    654.19922 
Loop time of 160.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.538 ns/day, 44.628 hours/ns, 6.224 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.16     | 160.16     | 160.16     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13178    | 0.13178    | 0.13178    |   0.0 |  0.08
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.33173    | 0.33173    | 0.33173    |   0.0 |  0.21
Other   |            | 0.04045    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8167.00 ave        8167 max        8167 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:      558710.0 ave      558710 max      558710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558710
Ave neighs/atom = 139.67750
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 = 313.074919304714, Press = 0.317874589044482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    307.96029    307.96029     60659.84     60659.84    654.19922    654.19922 
   11000   -22761.686   -22761.686   -22921.095   -22921.095    308.38739    308.38739    60709.436    60709.436   -1823.4755   -1823.4755 
Loop time of 157.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.549 ns/day, 43.713 hours/ns, 6.355 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.82     | 156.82     | 156.82     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090821   | 0.090821   | 0.090821   |   0.0 |  0.06
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.41318    | 0.41318    | 0.41318    |   0.0 |  0.26
Other   |            | 0.03959    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8150.00 ave        8150 max        8150 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:      558670.0 ave      558670 max      558670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558670
Ave neighs/atom = 139.66750
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 = 312.730081331639, Press = 2.33228450885204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    308.38739    308.38739    60709.436    60709.436   -1823.4755   -1823.4755 
   12000   -22756.204   -22756.204   -22918.315   -22918.315      313.614      313.614    60680.398    60680.398   -42.114284   -42.114284 
Loop time of 160.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.539 ns/day, 44.543 hours/ns, 6.236 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.8      | 159.8      | 159.8      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1518     | 0.1518     | 0.1518     |   0.0 |  0.09
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.32617    | 0.32617    | 0.32617    |   0.0 |  0.20
Other   |            | 0.07963    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8142.00 ave        8142 max        8142 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:      558600.0 ave      558600 max      558600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558600
Ave neighs/atom = 139.65000
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 = 312.686356310231, Press = 5.81904732789655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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   -22918.315   -22918.315      313.614      313.614    60680.398    60680.398   -42.114284   -42.114284 
   13000    -22755.56    -22755.56   -22920.526   -22920.526     319.1382     319.1382    60682.727    60682.727   -423.81398   -423.81398 
Loop time of 159.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.542 ns/day, 44.251 hours/ns, 6.277 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.9      | 158.9      | 158.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073724   | 0.073724   | 0.073724   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28044    | 0.28044    | 0.28044    |   0.0 |  0.18
Other   |            | 0.04976    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8164.00 ave        8164 max        8164 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:      558668.0 ave      558668 max      558668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558668
Ave neighs/atom = 139.66700
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 = 312.543780254103, Press = 7.32180836154391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -22755.56    -22755.56   -22920.526   -22920.526     319.1382     319.1382    60682.727    60682.727   -423.81398   -423.81398 
   14000   -22758.128   -22758.128   -22922.435   -22922.435    317.86305    317.86305    60657.069    60657.069    429.80325    429.80325 
Loop time of 150.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.704 hours/ns, 6.661 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.75     | 149.75     | 149.75     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050434   | 0.050434   | 0.050434   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.31754    | 0.31754    | 0.31754    |   0.0 |  0.21
Other   |            | 0.01958    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8155.00 ave        8155 max        8155 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:      558656.0 ave      558656 max      558656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558656
Ave neighs/atom = 139.66400
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 = 312.817938346144, Press = 3.15422335853573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22758.128   -22758.128   -22922.435   -22922.435    317.86305    317.86305    60657.069    60657.069    429.80325    429.80325 
   15000   -22753.453   -22753.453   -22914.997   -22914.997    312.51708    312.51708    60685.745    60685.745    151.81554    151.81554 
Loop time of 147.847 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.069 hours/ns, 6.764 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.52     | 147.52     | 147.52     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050717   | 0.050717   | 0.050717   |   0.0 |  0.03
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.25813    | 0.25813    | 0.25813    |   0.0 |  0.17
Other   |            | 0.01976    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8157.00 ave        8157 max        8157 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:      558774.0 ave      558774 max      558774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558774
Ave neighs/atom = 139.69350
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 = 312.886988420455, Press = 2.49680445033356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22753.453   -22753.453   -22914.997   -22914.997    312.51708    312.51708    60685.745    60685.745    151.81554    151.81554 
   16000   -22756.896   -22756.896   -22916.844   -22916.844    309.42858    309.42858    60665.679    60665.679    750.58517    750.58517 
Loop time of 137.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.226 hours/ns, 7.267 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.2      | 137.2      | 137.2      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075212   | 0.075212   | 0.075212   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.32066    | 0.32066    | 0.32066    |   0.0 |  0.23
Other   |            | 0.01959    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8152.00 ave        8152 max        8152 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:      558622.0 ave      558622 max      558622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558622
Ave neighs/atom = 139.65550
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 = 313.046224447035, Press = 2.67869403408808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22756.896   -22756.896   -22916.844   -22916.844    309.42858    309.42858    60665.679    60665.679    750.58517    750.58517 
   17000   -22760.324   -22760.324   -22919.635   -22919.635    308.19713    308.19713     60647.89     60647.89      1154.15      1154.15 
Loop time of 131.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.492 hours/ns, 7.612 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.95     | 130.95     | 130.95     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092718   | 0.092718   | 0.092718   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.29325    | 0.29325    | 0.29325    |   0.0 |  0.22
Other   |            | 0.03959    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8158.00 ave        8158 max        8158 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:      558674.0 ave      558674 max      558674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558674
Ave neighs/atom = 139.66850
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 = 312.929043508777, Press = 4.33434452222559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22760.324   -22760.324   -22919.635   -22919.635    308.19713    308.19713     60647.89     60647.89      1154.15      1154.15 
   18000   -22755.565   -22755.565   -22916.659   -22916.659    311.64856    311.64856    60651.812    60651.812    1440.2507    1440.2507 
Loop time of 116.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.400 hours/ns, 8.573 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.35     | 116.35     | 116.35     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050328   | 0.050328   | 0.050328   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.22242    | 0.22242    | 0.22242    |   0.0 |  0.19
Other   |            | 0.01949    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8158.00 ave        8158 max        8158 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:      558632.0 ave      558632 max      558632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558632
Ave neighs/atom = 139.65800
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 = 312.923772503937, Press = 0.994609988245667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22755.565   -22755.565   -22916.659   -22916.659    311.64856    311.64856    60651.812    60651.812    1440.2507    1440.2507 
   19000    -22759.08    -22759.08   -22920.457   -22920.457    312.19422    312.19422    60746.164    60746.164   -3416.9847   -3416.9847 
Loop time of 107.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.805 ns/day, 29.810 hours/ns, 9.318 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.02     | 107.02     | 107.02     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049772   | 0.049772   | 0.049772   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.22315    | 0.22315    | 0.22315    |   0.0 |  0.21
Other   |            | 0.01935    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8155.00 ave        8155 max        8155 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:      558640.0 ave      558640 max      558640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558640
Ave neighs/atom = 139.66000
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 = 312.934872389147, Press = 2.74964261072326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -22759.08    -22759.08   -22920.457   -22920.457    312.19422    312.19422    60746.164    60746.164   -3416.9847   -3416.9847 
   20000   -22756.058   -22756.058   -22918.616   -22918.616     314.4786     314.4786    60642.738    60642.738    1736.3115    1736.3115 
Loop time of 106.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.720 hours/ns, 9.347 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.66     | 106.66     | 106.66     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050317   | 0.050317   | 0.050317   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.25838    | 0.25838    | 0.25838    |   0.0 |  0.24
Other   |            | 0.02044    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8153.00 ave        8153 max        8153 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:      558572.0 ave      558572 max      558572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558572
Ave neighs/atom = 139.64300
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 = 312.885752812642, Press = 1.65755983331836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22756.058   -22756.058   -22918.616   -22918.616     314.4786     314.4786    60642.738    60642.738    1736.3115    1736.3115 
   21000   -22756.699   -22756.699   -22919.646   -22919.646    315.23341    315.23341    60638.652    60638.652    1686.7035    1686.7035 
Loop time of 111.558 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 30.988 hours/ns, 8.964 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.18     | 111.18     | 111.18     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094342   | 0.094342   | 0.094342   |   0.0 |  0.08
Output  | 7.81e-05   | 7.81e-05   | 7.81e-05   |   0.0 |  0.00
Modify  | 0.22337    | 0.22337    | 0.22337    |   0.0 |  0.20
Other   |            | 0.05992    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8162.00 ave        8162 max        8162 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:      558658.0 ave      558658 max      558658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558658
Ave neighs/atom = 139.66450
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 = 312.901524954955, Press = 3.07528284180198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22756.699   -22756.699   -22919.646   -22919.646    315.23341    315.23341    60638.652    60638.652    1686.7035    1686.7035 
   22000   -22758.299   -22758.299   -22919.089   -22919.089    311.05861    311.05861     60625.29     60625.29    2415.1508    2415.1508 
Loop time of 110.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.648 hours/ns, 9.064 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110        | 110        | 110        |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083365   | 0.083365   | 0.083365   |   0.0 |  0.08
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.22568    | 0.22568    | 0.22568    |   0.0 |  0.20
Other   |            | 0.01987    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8155.00 ave        8155 max        8155 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:      558668.0 ave      558668 max      558668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558668
Ave neighs/atom = 139.66700
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 = 312.876510414999, Press = 2.64663823667209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22758.299   -22758.299   -22919.089   -22919.089    311.05861    311.05861     60625.29     60625.29    2415.1508    2415.1508 
   23000   -22756.684   -22756.684    -22918.13    -22918.13    312.32875    312.32875    60695.129    60695.129   -715.52089   -715.52089 
Loop time of 99.1548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.543 hours/ns, 10.085 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.919     | 98.919     | 98.919     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051961   | 0.051961   | 0.051961   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.16397    | 0.16397    | 0.16397    |   0.0 |  0.17
Other   |            | 0.01954    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8165.00 ave        8165 max        8165 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:      558654.0 ave      558654 max      558654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558654
Ave neighs/atom = 139.66350
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 = 312.768565001385, Press = 1.10919089350982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22756.684   -22756.684    -22918.13    -22918.13    312.32875    312.32875    60695.129    60695.129   -715.52089   -715.52089 
   24000   -22760.641   -22760.641   -22920.873   -22920.873    309.98072    309.98072    60708.102    60708.102   -1814.9706   -1814.9706 
Loop time of 99.1033 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.529 hours/ns, 10.090 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.847     | 98.847     | 98.847     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050426   | 0.050426   | 0.050426   |   0.0 |  0.05
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.1859     | 0.1859     | 0.1859     |   0.0 |  0.19
Other   |            | 0.01954    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8151.00 ave        8151 max        8151 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:      558558.0 ave      558558 max      558558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558558
Ave neighs/atom = 139.63950
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 = 312.744598967141, Press = 0.682964256819245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22760.641   -22760.641   -22920.873   -22920.873    309.98072    309.98072    60708.102    60708.102   -1814.9706   -1814.9706 
   25000   -22756.932   -22756.932   -22917.241   -22917.241    310.12824    310.12824    60630.631    60630.631    2368.5813    2368.5813 
Loop time of 100.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.859 ns/day, 27.946 hours/ns, 9.940 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.32     | 100.32     | 100.32     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070667   | 0.070667   | 0.070667   |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18373    | 0.18373    | 0.18373    |   0.0 |  0.18
Other   |            | 0.02774    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8139.00 ave        8139 max        8139 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:      558612.0 ave      558612 max      558612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558612
Ave neighs/atom = 139.65300
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 = 312.789841878124, Press = 2.17796956356324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22756.932   -22756.932   -22917.241   -22917.241    310.12824    310.12824    60630.631    60630.631    2368.5813    2368.5813 
   26000   -22759.288   -22759.288   -22920.772   -22920.772    312.40119    312.40119    60689.362    60689.362   -754.67034   -754.67034 
Loop time of 102.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.510 hours/ns, 9.743 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.34     | 102.34     | 102.34     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050433   | 0.050433   | 0.050433   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.20368    | 0.20368    | 0.20368    |   0.0 |  0.20
Other   |            | 0.03966    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8148.00 ave        8148 max        8148 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:      558608.0 ave      558608 max      558608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558608
Ave neighs/atom = 139.65200
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 = 312.759674180194, Press = -0.669974797528913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22759.288   -22759.288   -22920.772   -22920.772    312.40119    312.40119    60689.362    60689.362   -754.67034   -754.67034 
   27000   -22751.813   -22751.813   -22918.506   -22918.506    322.47993    322.47993    60681.934    60681.934   -100.33218   -100.33218 
Loop time of 99.6314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.867 ns/day, 27.675 hours/ns, 10.037 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.339     | 99.339     | 99.339     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050675   | 0.050675   | 0.050675   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.22255    | 0.22255    | 0.22255    |   0.0 |  0.22
Other   |            | 0.01956    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8155.00 ave        8155 max        8155 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:      558642.0 ave      558642 max      558642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558642
Ave neighs/atom = 139.66050
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 = 312.839799637748, Press = 2.85461418506066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22751.813   -22751.813   -22918.506   -22918.506    322.47993    322.47993    60681.934    60681.934   -100.33218   -100.33218 
   28000   -22755.935   -22755.935   -22917.537   -22917.537    312.62864    312.62864    60681.779    60681.779   -164.50524   -164.50524 
Loop time of 101.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.847 ns/day, 28.321 hours/ns, 9.808 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.7      | 101.7      | 101.7      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050226   | 0.050226   | 0.050226   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.19143    | 0.19143    | 0.19143    |   0.0 |  0.19
Other   |            | 0.01957    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8147.00 ave        8147 max        8147 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:      558658.0 ave      558658 max      558658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558658
Ave neighs/atom = 139.66450
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 = 312.891588502065, Press = 1.26552548368534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22755.935   -22755.935   -22917.537   -22917.537    312.62864    312.62864    60681.779    60681.779   -164.50524   -164.50524 
   29000   -22753.226   -22753.226   -22914.751   -22914.751    312.48196    312.48196    60670.918    60670.918    749.58973    749.58973 
Loop time of 98.4728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.877 ns/day, 27.354 hours/ns, 10.155 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.222     | 98.222     | 98.222     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049748   | 0.049748   | 0.049748   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.18146    | 0.18146    | 0.18146    |   0.0 |  0.18
Other   |            | 0.01945    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8146.00 ave        8146 max        8146 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:      558624.0 ave      558624 max      558624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558624
Ave neighs/atom = 139.65600
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 = 312.88116043815, Press = 0.152597608343046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22753.226   -22753.226   -22914.751   -22914.751    312.48196    312.48196    60670.918    60670.918    749.58973    749.58973 
   30000   -22761.215   -22761.215   -22919.746   -22919.746    306.68817    306.68817     60623.52     60623.52    2230.8924    2230.8924 
Loop time of 102.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.846 ns/day, 28.353 hours/ns, 9.797 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.78     | 101.78     | 101.78     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050676   | 0.050676   | 0.050676   |   0.0 |  0.05
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.22333    | 0.22333    | 0.22333    |   0.0 |  0.22
Other   |            | 0.01941    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8159.00 ave        8159 max        8159 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:      558500.0 ave      558500 max      558500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558500
Ave neighs/atom = 139.62500
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 = 312.931304554657, Press = 2.61065735088739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22761.215   -22761.215   -22919.746   -22919.746    306.68817    306.68817     60623.52     60623.52    2230.8924    2230.8924 
   31000   -22752.939   -22752.939   -22917.458   -22917.458    318.27416    318.27416    60685.701    60685.701   -206.81798   -206.81798 
Loop time of 102.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.845 ns/day, 28.388 hours/ns, 9.785 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.92     | 101.92     | 101.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051788   | 0.051788   | 0.051788   |   0.0 |  0.05
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.18623    | 0.18623    | 0.18623    |   0.0 |  0.18
Other   |            | 0.03989    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8163.00 ave        8163 max        8163 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:      558726.0 ave      558726 max      558726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558726
Ave neighs/atom = 139.68150
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 = 312.904794581317, Press = 0.453546000913894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22752.939   -22752.939   -22917.458   -22917.458    318.27416    318.27416    60685.701    60685.701   -206.81798   -206.81798 
   32000   -22754.677   -22754.677   -22920.578   -22920.578    320.94632    320.94632    60699.359    60699.359   -1200.2785   -1200.2785 
Loop time of 98.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.877 ns/day, 27.368 hours/ns, 10.150 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.29      | 98.29      | 98.29      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050418   | 0.050418   | 0.050418   |   0.0 |  0.05
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.16394    | 0.16394    | 0.16394    |   0.0 |  0.17
Other   |            | 0.01956    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8159.00 ave        8159 max        8159 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:      558574.0 ave      558574 max      558574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558574
Ave neighs/atom = 139.64350
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 = 312.928576769881, Press = 2.17658286146034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22754.677   -22754.677   -22920.578   -22920.578    320.94632    320.94632    60699.359    60699.359   -1200.2785   -1200.2785 
   33000   -22756.951   -22756.951   -22920.648   -22920.648    316.68154    316.68154    60644.828    60644.828    1306.3972    1306.3972 
Loop time of 100.749 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.858 ns/day, 27.986 hours/ns, 9.926 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    | 100.47     | 100.47     | 100.47     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07062    | 0.07062    | 0.07062    |   0.0 |  0.07
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.19283    | 0.19283    | 0.19283    |   0.0 |  0.19
Other   |            | 0.01969    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8164.00 ave        8164 max        8164 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:      558612.0 ave      558612 max      558612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558612
Ave neighs/atom = 139.65300
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 = 312.903953420958, Press = 0.0391455666715784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22756.951   -22756.951   -22920.648   -22920.648    316.68154    316.68154    60644.828    60644.828    1306.3972    1306.3972 
   34000   -22757.113   -22757.113   -22918.178   -22918.178    311.59109    311.59109    60724.468    60724.468   -2167.6358   -2167.6358 
Loop time of 97.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.041 hours/ns, 10.273 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    | 97.113     | 97.113     | 97.113     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050411   | 0.050411   | 0.050411   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.16259    | 0.16259    | 0.16259    |   0.0 |  0.17
Other   |            | 0.01966    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8156.00 ave        8156 max        8156 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:      558740.0 ave      558740 max      558740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558740
Ave neighs/atom = 139.68500
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 = 312.900545774721, Press = 2.04713771062204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22757.113   -22757.113   -22918.178   -22918.178    311.59109    311.59109    60724.468    60724.468   -2167.6358   -2167.6358 
   35000   -22756.651   -22756.651   -22920.113   -22920.113     316.2273     316.2273    60634.552    60634.552    1935.7925    1935.7925 
Loop time of 102.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.556 hours/ns, 9.728 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.5      | 102.5      | 102.5      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071117   | 0.071117   | 0.071117   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.21195    | 0.21195    | 0.21195    |   0.0 |  0.21
Other   |            | 0.01958    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8146.00 ave        8146 max        8146 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:      558584.0 ave      558584 max      558584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558584
Ave neighs/atom = 139.64600
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 = 312.965297065264, Press = 2.45877046377285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22756.651   -22756.651   -22920.113   -22920.113     316.2273     316.2273    60634.552    60634.552    1935.7925    1935.7925 
   36000   -22759.469   -22759.469   -22918.589   -22918.589    307.82965    307.82965    60668.458    60668.458    414.78853    414.78853 
Loop time of 103.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.838 ns/day, 28.625 hours/ns, 9.704 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.74     | 102.74     | 102.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069607   | 0.069607   | 0.069607   |   0.0 |  0.07
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.22069    | 0.22069    | 0.22069    |   0.0 |  0.21
Other   |            | 0.01933    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8157.00 ave        8157 max        8157 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:      558782.0 ave      558782 max      558782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558782
Ave neighs/atom = 139.69550
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 = 313.012004277262, Press = -0.411288977815569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22759.469   -22759.469   -22918.589   -22918.589    307.82965    307.82965    60668.458    60668.458    414.78853    414.78853 
   37000   -22753.143   -22753.143   -22919.974   -22919.974    322.74526    322.74526    60688.331    60688.331   -667.66484   -667.66484 
Loop time of 102.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.596 hours/ns, 9.714 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.65     | 102.65     | 102.65     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070456   | 0.070456   | 0.070456   |   0.0 |  0.07
Output  | 3.31e-05   | 3.31e-05   | 3.31e-05   |   0.0 |  0.00
Modify  | 0.18275    | 0.18275    | 0.18275    |   0.0 |  0.18
Other   |            | 0.03956    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8165.00 ave        8165 max        8165 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:      558758.0 ave      558758 max      558758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558758
Ave neighs/atom = 139.68950
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 = 313.050074429876, Press = 0.406794206676608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22753.143   -22753.143   -22919.974   -22919.974    322.74526    322.74526    60688.331    60688.331   -667.66484   -667.66484 
   38000   -22754.103   -22754.103   -22917.935   -22917.935    316.94317    316.94317    60706.851    60706.851   -1233.4148   -1233.4148 
Loop time of 101.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.132 hours/ns, 9.874 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.99     | 100.99     | 100.99     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050373   | 0.050373   | 0.050373   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.21338    | 0.21338    | 0.21338    |   0.0 |  0.21
Other   |            | 0.01951    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8153.00 ave        8153 max        8153 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:      558702.0 ave      558702 max      558702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558702
Ave neighs/atom = 139.67550
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
60675.7634791778

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0