# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
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 (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_000
pair_coeff * * Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24774.402   -24774.402   -25077.505   -25077.505       293.15       293.15    285074.73    285074.73     1135.664     1135.664 
    1000   -24447.576   -24447.576   -24773.503   -24773.503    315.22397    315.22397    287747.45    287747.45   -576.57916   -576.57916 
Loop time of 24.1941 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.571 ns/day, 6.721 hours/ns, 41.332 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.837     | 23.837     | 23.837     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047281   | 0.047281   | 0.047281   |   0.0 |  0.20
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.28022    | 0.28022    | 0.28022    |   0.0 |  1.16
Other   |            | 0.02961    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24447.576   -24447.576   -24773.503   -24773.503    315.22397    315.22397    287747.45    287747.45   -576.57916   -576.57916 
    2000    -24460.13    -24460.13     -24752.9     -24752.9    283.15588    283.15588    287497.74    287497.74    363.00711    363.00711 
Loop time of 24.7643 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.381 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    | 24.384     | 24.384     | 24.384     |   0.0 | 98.47
Neigh   | 0.036066   | 0.036066   | 0.036066   |   0.0 |  0.15
Comm    | 0.045433   | 0.045433   | 0.045433   |   0.0 |  0.18
Output  | 5.34e-05   | 5.34e-05   | 5.34e-05   |   0.0 |  0.00
Modify  | 0.27053    | 0.27053    | 0.27053    |   0.0 |  1.09
Other   |            | 0.02792    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6715.00 ave        6715 max        6715 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:      282624.0 ave      282624 max      282624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282624
Ave neighs/atom = 35.328000
Neighbor list builds = 3
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -24460.13    -24460.13     -24752.9     -24752.9    283.15588    283.15588    287497.74    287497.74    363.00711    363.00711 
    3000   -24449.882   -24449.882   -24760.597   -24760.597    300.51231    300.51231    287547.36    287547.36    48.411009    48.411009 
Loop time of 25.3287 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.411 ns/day, 7.036 hours/ns, 39.481 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    | 24.944     | 24.944     | 24.944     |   0.0 | 98.48
Neigh   | 0.036765   | 0.036765   | 0.036765   |   0.0 |  0.15
Comm    | 0.046202   | 0.046202   | 0.046202   |   0.0 |  0.18
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.27357    | 0.27357    | 0.27357    |   0.0 |  1.08
Other   |            | 0.0284     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282822.0 ave      282822 max      282822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282822
Ave neighs/atom = 35.352750
Neighbor list builds = 3
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24449.882   -24449.882   -24760.597   -24760.597    300.51231    300.51231    287547.36    287547.36    48.411009    48.411009 
    4000   -24442.611   -24442.611   -24765.415   -24765.415    312.20447    312.20447     287897.4     287897.4    109.68177    109.68177 
Loop time of 24.2655 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.561 ns/day, 6.740 hours/ns, 41.211 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    | 23.89      | 23.89      | 23.89      |   0.0 | 98.45
Neigh   | 0.03748    | 0.03748    | 0.03748    |   0.0 |  0.15
Comm    | 0.044491   | 0.044491   | 0.044491   |   0.0 |  0.18
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.26661    | 0.26661    | 0.26661    |   0.0 |  1.10
Other   |            | 0.02726    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281910.0 ave      281910 max      281910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281910
Ave neighs/atom = 35.238750
Neighbor list builds = 3
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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24442.611   -24442.611   -24765.415   -24765.415    312.20447    312.20447     287897.4     287897.4    109.68177    109.68177 
    5000    -24469.48    -24469.48   -24766.383   -24766.383    287.15401    287.15401    287666.33    287666.33    29.924772    29.924772 
Loop time of 24.9902 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.457 ns/day, 6.942 hours/ns, 40.016 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    | 24.604     | 24.604     | 24.604     |   0.0 | 98.46
Neigh   | 0.03976    | 0.03976    | 0.03976    |   0.0 |  0.16
Comm    | 0.045607   | 0.045607   | 0.045607   |   0.0 |  0.18
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.27252    | 0.27252    | 0.27252    |   0.0 |  1.09
Other   |            | 0.028      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281752.0 ave      281752 max      281752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281752
Ave neighs/atom = 35.219000
Neighbor list builds = 3
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 = 287.323163395519, Press = 38.4483103947099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -24469.48    -24469.48   -24766.383   -24766.383    287.15401    287.15401    287666.33    287666.33    29.924772    29.924772 
    6000   -24456.104   -24456.104   -24756.239   -24756.239    290.27939    290.27939    287705.26    287705.26   -103.13821   -103.13821 
Loop time of 24.1524 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.577 ns/day, 6.709 hours/ns, 41.404 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    | 23.772     | 23.772     | 23.772     |   0.0 | 98.43
Neigh   | 0.035887   | 0.035887   | 0.035887   |   0.0 |  0.15
Comm    | 0.045194   | 0.045194   | 0.045194   |   0.0 |  0.19
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.27196    | 0.27196    | 0.27196    |   0.0 |  1.13
Other   |            | 0.02717    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      282648.0 ave      282648 max      282648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282648
Ave neighs/atom = 35.331000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.816283604197, Press = 2.12614133623254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24456.104   -24456.104   -24756.239   -24756.239    290.27939    290.27939    287705.26    287705.26   -103.13821   -103.13821 
    7000   -24466.797   -24466.797   -24764.552   -24764.552    287.97757    287.97757    287429.46    287429.46    323.52728    323.52728 
Loop time of 23.442 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.686 ns/day, 6.512 hours/ns, 42.658 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    | 23.072     | 23.072     | 23.072     |   0.0 | 98.42
Neigh   | 0.032939   | 0.032939   | 0.032939   |   0.0 |  0.14
Comm    | 0.043738   | 0.043738   | 0.043738   |   0.0 |  0.19
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.26627    | 0.26627    | 0.26627    |   0.0 |  1.14
Other   |            | 0.02685    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6720.00 ave        6720 max        6720 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:      282410.0 ave      282410 max      282410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282410
Ave neighs/atom = 35.301250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.843506053429, Press = -0.470203930830399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24466.797   -24466.797   -24764.552   -24764.552    287.97757    287.97757    287429.46    287429.46    323.52728    323.52728 
    8000   -24463.174   -24463.174    -24767.65    -24767.65    294.47738    294.47738    287553.59    287553.59    233.16225    233.16225 
Loop time of 23.9066 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.614 ns/day, 6.641 hours/ns, 41.829 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    | 23.527     | 23.527     | 23.527     |   0.0 | 98.41
Neigh   | 0.035798   | 0.035798   | 0.035798   |   0.0 |  0.15
Comm    | 0.044481   | 0.044481   | 0.044481   |   0.0 |  0.19
Output  | 5.55e-05   | 5.55e-05   | 5.55e-05   |   0.0 |  0.00
Modify  | 0.27187    | 0.27187    | 0.27187    |   0.0 |  1.14
Other   |            | 0.02704    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281338.0 ave      281338 max      281338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281338
Ave neighs/atom = 35.167250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.086597808339, Press = 1.89354039965515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24463.174   -24463.174    -24767.65    -24767.65    294.47738    294.47738    287553.59    287553.59    233.16225    233.16225 
    9000   -24456.149   -24456.149   -24759.303   -24759.303    293.20002    293.20002    287463.52    287463.52    286.64747    286.64747 
Loop time of 24.156 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.577 ns/day, 6.710 hours/ns, 41.398 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    | 23.786     | 23.786     | 23.786     |   0.0 | 98.47
Neigh   | 0.025268   | 0.025268   | 0.025268   |   0.0 |  0.10
Comm    | 0.044762   | 0.044762   | 0.044762   |   0.0 |  0.19
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.27212    | 0.27212    | 0.27212    |   0.0 |  1.13
Other   |            | 0.02764    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 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:      281262.0 ave      281262 max      281262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281262
Ave neighs/atom = 35.157750
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.895842978152, Press = 3.15291813112094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24456.149   -24456.149   -24759.303   -24759.303    293.20002    293.20002    287463.52    287463.52    286.64747    286.64747 
   10000   -24465.174   -24465.174   -24764.982   -24764.982      289.963      289.963    287609.39    287609.39   -42.844784   -42.844784 
Loop time of 25.3505 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.408 ns/day, 7.042 hours/ns, 39.447 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    | 24.958     | 24.958     | 24.958     |   0.0 | 98.45
Neigh   | 0.036413   | 0.036413   | 0.036413   |   0.0 |  0.14
Comm    | 0.046575   | 0.046575   | 0.046575   |   0.0 |  0.18
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.28094    | 0.28094    | 0.28094    |   0.0 |  1.11
Other   |            | 0.02847    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6720.00 ave        6720 max        6720 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:      281770.0 ave      281770 max      281770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281770
Ave neighs/atom = 35.221250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.099930100729, Press = 1.06289893267067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24465.174   -24465.174   -24764.982   -24764.982      289.963      289.963    287609.39    287609.39   -42.844784   -42.844784 
   11000    -24464.99    -24464.99   -24771.348   -24771.348    296.29764    296.29764    287786.34    287786.34    -87.45723    -87.45723 
Loop time of 23.5725 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.665 ns/day, 6.548 hours/ns, 42.422 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    | 23.202     | 23.202     | 23.202     |   0.0 | 98.43
Neigh   | 0.031634   | 0.031634   | 0.031634   |   0.0 |  0.13
Comm    | 0.04349    | 0.04349    | 0.04349    |   0.0 |  0.18
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26846    | 0.26846    | 0.26846    |   0.0 |  1.14
Other   |            | 0.0267     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      282322.0 ave      282322 max      282322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282322
Ave neighs/atom = 35.290250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.151299953244, Press = 0.444239151418043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -24464.99    -24464.99   -24771.348   -24771.348    296.29764    296.29764    287786.34    287786.34    -87.45723    -87.45723 
   12000   -24462.677   -24462.677   -24768.832   -24768.832    296.10149    296.10149    287703.02    287703.02    18.159052    18.159052 
Loop time of 23.5387 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.671 ns/day, 6.539 hours/ns, 42.483 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    | 23.169     | 23.169     | 23.169     |   0.0 | 98.43
Neigh   | 0.031911   | 0.031911   | 0.031911   |   0.0 |  0.14
Comm    | 0.043263   | 0.043263   | 0.043263   |   0.0 |  0.18
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.26822    | 0.26822    | 0.26822    |   0.0 |  1.14
Other   |            | 0.02661    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281698.0 ave      281698 max      281698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281698
Ave neighs/atom = 35.212250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.027916838132, Press = 0.500987817266927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24462.677   -24462.677   -24768.832   -24768.832    296.10149    296.10149    287703.02    287703.02    18.159052    18.159052 
   13000   -24464.234   -24464.234    -24766.42    -24766.42      292.263      292.263    287663.94    287663.94   0.60986038   0.60986038 
Loop time of 22.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.911 ns/day, 6.137 hours/ns, 45.263 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    | 21.736     | 21.736     | 21.736     |   0.0 | 98.38
Neigh   | 0.032144   | 0.032144   | 0.032144   |   0.0 |  0.15
Comm    | 0.041892   | 0.041892   | 0.041892   |   0.0 |  0.19
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25759    | 0.25759    | 0.25759    |   0.0 |  1.17
Other   |            | 0.02534    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      281908.0 ave      281908 max      281908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281908
Ave neighs/atom = 35.238500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.974660080448, Press = 0.741856758203483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24464.234   -24464.234    -24766.42    -24766.42      292.263      292.263    287663.94    287663.94   0.60986038   0.60986038 
   14000    -24457.24    -24457.24     -24764.6     -24764.6    297.26725    297.26725    287955.67    287955.67   -391.14227   -391.14227 
Loop time of 24.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.527 ns/day, 6.805 hours/ns, 40.818 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    | 24.117     | 24.117     | 24.117     |   0.0 | 98.44
Neigh   | 0.033056   | 0.033056   | 0.033056   |   0.0 |  0.13
Comm    | 0.045594   | 0.045594   | 0.045594   |   0.0 |  0.19
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.27559    | 0.27559    | 0.27559    |   0.0 |  1.12
Other   |            | 0.02765    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      282324.0 ave      282324 max      282324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282324
Ave neighs/atom = 35.290500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.906842241342, Press = 0.922034956638252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -24457.24    -24457.24     -24764.6     -24764.6    297.26725    297.26725    287955.67    287955.67   -391.14227   -391.14227 
   15000   -24465.712   -24465.712   -24765.475   -24765.475    289.92008    289.92008    287966.45    287966.45   -325.55497   -325.55497 
Loop time of 22.8614 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.779 ns/day, 6.350 hours/ns, 43.742 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    | 22.495     | 22.495     | 22.495     |   0.0 | 98.40
Neigh   | 0.033003   | 0.033003   | 0.033003   |   0.0 |  0.14
Comm    | 0.043529   | 0.043529   | 0.043529   |   0.0 |  0.19
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26388    | 0.26388    | 0.26388    |   0.0 |  1.15
Other   |            | 0.02628    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282008.0 ave      282008 max      282008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282008
Ave neighs/atom = 35.251000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.895979321559, Press = 0.177190674456245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24465.712   -24465.712   -24765.475   -24765.475    289.92008    289.92008    287966.45    287966.45   -325.55497   -325.55497 
   16000   -24455.552   -24455.552   -24763.948   -24763.948    298.26934    298.26934    288039.87    288039.87   -373.45902   -373.45902 
Loop time of 23.3549 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.699 ns/day, 6.487 hours/ns, 42.818 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    | 22.98      | 22.98      | 22.98      |   0.0 | 98.39
Neigh   | 0.037168   | 0.037168   | 0.037168   |   0.0 |  0.16
Comm    | 0.044032   | 0.044032   | 0.044032   |   0.0 |  0.19
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26752    | 0.26752    | 0.26752    |   0.0 |  1.15
Other   |            | 0.02657    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 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:      281652.0 ave      281652 max      281652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281652
Ave neighs/atom = 35.206500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.882489112545, Press = -0.124706854389018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24455.552   -24455.552   -24763.948   -24763.948    298.26934    298.26934    288039.87    288039.87   -373.45902   -373.45902 
   17000   -24455.449   -24455.449   -24765.805   -24765.805    300.16454    300.16454     287967.6     287967.6   -297.80175   -297.80175 
Loop time of 23.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.716 ns/day, 6.459 hours/ns, 43.009 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    | 22.892     | 22.892     | 22.892     |   0.0 | 98.46
Neigh   | 0.021211   | 0.021211   | 0.021211   |   0.0 |  0.09
Comm    | 0.043401   | 0.043401   | 0.043401   |   0.0 |  0.19
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26699    | 0.26699    | 0.26699    |   0.0 |  1.15
Other   |            | 0.02693    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6716.00 ave        6716 max        6716 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:      281846.0 ave      281846 max      281846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281846
Ave neighs/atom = 35.230750
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.828841448341, Press = -0.305325558358639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -24455.449   -24455.449   -24765.805   -24765.805    300.16454    300.16454     287967.6     287967.6   -297.80175   -297.80175 
   18000   -24454.229   -24454.229   -24762.676   -24762.676    298.31904    298.31904    287728.82    287728.82    22.689471    22.689471 
Loop time of 22.1127 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.907 ns/day, 6.142 hours/ns, 45.223 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    | 21.765     | 21.765     | 21.765     |   0.0 | 98.43
Neigh   | 0.02202    | 0.02202    | 0.02202    |   0.0 |  0.10
Comm    | 0.041145   | 0.041145   | 0.041145   |   0.0 |  0.19
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.25884    | 0.25884    | 0.25884    |   0.0 |  1.17
Other   |            | 0.02565    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281946.0 ave      281946 max      281946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281946
Ave neighs/atom = 35.243250
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.847244426964, Press = -0.458963278261519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -24454.229   -24454.229   -24762.676   -24762.676    298.31904    298.31904    287728.82    287728.82    22.689471    22.689471 
   19000   -24454.689   -24454.689   -24759.601   -24759.601    294.89986    294.89986    287552.39    287552.39    191.08973    191.08973 
Loop time of 22.1438 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.902 ns/day, 6.151 hours/ns, 45.159 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    | 21.785     | 21.785     | 21.785     |   0.0 | 98.38
Neigh   | 0.032706   | 0.032706   | 0.032706   |   0.0 |  0.15
Comm    | 0.041786   | 0.041786   | 0.041786   |   0.0 |  0.19
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.25879    | 0.25879    | 0.25879    |   0.0 |  1.17
Other   |            | 0.02565    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      282080.0 ave      282080 max      282080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282080
Ave neighs/atom = 35.260000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.956793844812, Press = -0.521663026908527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -24454.689   -24454.689   -24759.601   -24759.601    294.89986    294.89986    287552.39    287552.39    191.08973    191.08973 
   20000   -24465.585   -24465.585   -24768.626   -24768.626    293.08991    293.08991    287301.22    287301.22    517.54367    517.54367 
Loop time of 22.2925 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.876 ns/day, 6.192 hours/ns, 44.858 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    | 21.93      | 21.93      | 21.93      |   0.0 | 98.37
Neigh   | 0.035194   | 0.035194   | 0.035194   |   0.0 |  0.16
Comm    | 0.042182   | 0.042182   | 0.042182   |   0.0 |  0.19
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.25959    | 0.25959    | 0.25959    |   0.0 |  1.16
Other   |            | 0.02545    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281404.0 ave      281404 max      281404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281404
Ave neighs/atom = 35.175500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.03081209096, Press = -0.388535829419428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -24465.585   -24465.585   -24768.626   -24768.626    293.08991    293.08991    287301.22    287301.22    517.54367    517.54367 
   21000   -24455.134   -24455.134   -24763.015   -24763.015    297.77087    297.77087    287718.52    287718.52    80.549952    80.549952 
Loop time of 22.229 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.887 ns/day, 6.175 hours/ns, 44.986 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    | 21.87      | 21.87      | 21.87      |   0.0 | 98.39
Neigh   | 0.031576   | 0.031576   | 0.031576   |   0.0 |  0.14
Comm    | 0.042035   | 0.042035   | 0.042035   |   0.0 |  0.19
Output  | 6.41e-05   | 6.41e-05   | 6.41e-05   |   0.0 |  0.00
Modify  | 0.25948    | 0.25948    | 0.25948    |   0.0 |  1.17
Other   |            | 0.02556    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      281906.0 ave      281906 max      281906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281906
Ave neighs/atom = 35.238250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
287695.776937436

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0