# 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 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 = 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   -24753.723   -24753.723   -25077.505   -25077.505       313.15       313.15    285074.73    285074.73    1213.1442    1213.1442 
    1000   -24403.764   -24403.764   -24748.945   -24748.945    333.84631    333.84631    287931.58    287931.58   -536.44651   -536.44651 
Loop time of 24.262 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.561 ns/day, 6.739 hours/ns, 41.217 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.895     | 23.895     | 23.895     |   0.0 | 98.49
Neigh   | 0.014472   | 0.014472   | 0.014472   |   0.0 |  0.06
Comm    | 0.046289   | 0.046289   | 0.046289   |   0.0 |  0.19
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.27671    | 0.27671    | 0.27671    |   0.0 |  1.14
Other   |            | 0.02956    |            |       |  0.12

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:      281784.0 ave      281784 max      281784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281784
Ave neighs/atom = 35.223000
Neighbor list builds = 1
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   -24403.764   -24403.764   -24748.945   -24748.945    333.84631    333.84631    287931.58    287931.58   -536.44651   -536.44651 
    2000   -24417.139   -24417.139   -24729.453   -24729.453    302.05781    302.05781    287734.55    287734.55    286.71923    286.71923 
Loop time of 25.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.383 ns/day, 7.094 hours/ns, 39.159 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    | 25.151     | 25.151     | 25.151     |   0.0 | 98.49
Neigh   | 0.036039   | 0.036039   | 0.036039   |   0.0 |  0.14
Comm    | 0.045581   | 0.045581   | 0.045581   |   0.0 |  0.18
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.27572    | 0.27572    | 0.27572    |   0.0 |  1.08
Other   |            | 0.02861    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282510.0 ave      282510 max      282510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282510
Ave neighs/atom = 35.313750
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   -24417.139   -24417.139   -24729.453   -24729.453    302.05781    302.05781    287734.55    287734.55    286.71923    286.71923 
    3000   -24407.269   -24407.269   -24738.728   -24738.728    320.57531    320.57531    287836.47    287836.47   -128.59848   -128.59848 
Loop time of 24.8428 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.478 ns/day, 6.901 hours/ns, 40.253 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    | 24.467     | 24.467     | 24.467     |   0.0 | 98.49
Neigh   | 0.032288   | 0.032288   | 0.032288   |   0.0 |  0.13
Comm    | 0.044539   | 0.044539   | 0.044539   |   0.0 |  0.18
Output  | 6.49e-05   | 6.49e-05   | 6.49e-05   |   0.0 |  0.00
Modify  | 0.27094    | 0.27094    | 0.27094    |   0.0 |  1.09
Other   |            | 0.02776    |            |       |  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:      282886.0 ave      282886 max      282886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282886
Ave neighs/atom = 35.360750
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   -24407.269   -24407.269   -24738.728   -24738.728    320.57531    320.57531    287836.47    287836.47   -128.59848   -128.59848 
    4000   -24397.664   -24397.664   -24741.728   -24741.728    332.76538    332.76538    288200.48    288200.48   -20.513056   -20.513056 
Loop time of 23.9405 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.609 ns/day, 6.650 hours/ns, 41.770 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    | 23.565     | 23.565     | 23.565     |   0.0 | 98.43
Neigh   | 0.039881   | 0.039881   | 0.039881   |   0.0 |  0.17
Comm    | 0.043792   | 0.043792   | 0.043792   |   0.0 |  0.18
Output  | 7.91e-05   | 7.91e-05   | 7.91e-05   |   0.0 |  0.00
Modify  | 0.264      | 0.264      | 0.264      |   0.0 |  1.10
Other   |            | 0.02731    |            |       |  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:      283750.0 ave      283750 max      283750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283750
Ave neighs/atom = 35.468750
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   -24397.664   -24397.664   -24741.728   -24741.728    332.76538    332.76538    288200.48    288200.48   -20.513056   -20.513056 
    5000   -24427.189   -24427.189   -24741.705   -24741.705    304.18798    304.18798    287899.06    287899.06   -25.520183   -25.520183 
Loop time of 24.9658 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.461 ns/day, 6.935 hours/ns, 40.055 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    | 24.585     | 24.585     | 24.585     |   0.0 | 98.48
Neigh   | 0.036362   | 0.036362   | 0.036362   |   0.0 |  0.15
Comm    | 0.044584   | 0.044584   | 0.044584   |   0.0 |  0.18
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27169    | 0.27169    | 0.27169    |   0.0 |  1.09
Other   |            | 0.02794    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282286.0 ave      282286 max      282286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282286
Ave neighs/atom = 35.285750
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 = 307.487665256516, Press = 1.47178985334068
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   -24427.189   -24427.189   -24741.705   -24741.705    304.18798    304.18798    287899.06    287899.06   -25.520183   -25.520183 
    6000   -24415.464   -24415.464   -24733.461   -24733.461    307.55508    307.55508    287870.83    287870.83   -101.79716   -101.79716 
Loop time of 24.4566 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.533 ns/day, 6.793 hours/ns, 40.889 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    | 24.076     | 24.076     | 24.076     |   0.0 | 98.44
Neigh   | 0.035331   | 0.035331   | 0.035331   |   0.0 |  0.14
Comm    | 0.044488   | 0.044488   | 0.044488   |   0.0 |  0.18
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.27344    | 0.27344    | 0.27344    |   0.0 |  1.12
Other   |            | 0.0276     |            |       |  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:      283078.0 ave      283078 max      283078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283078
Ave neighs/atom = 35.384750
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 = 311.757907145089, Press = 4.00156099286354
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   -24415.464   -24415.464   -24733.461   -24733.461    307.55508    307.55508    287870.83    287870.83   -101.79716   -101.79716 
    7000   -24423.679   -24423.679   -24741.205   -24741.205    307.09935    307.09935    287788.73    287788.73    129.80028    129.80028 
Loop time of 25.136 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.437 ns/day, 6.982 hours/ns, 39.784 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    | 24.751     | 24.751     | 24.751     |   0.0 | 98.47
Neigh   | 0.032843   | 0.032843   | 0.032843   |   0.0 |  0.13
Comm    | 0.045321   | 0.045321   | 0.045321   |   0.0 |  0.18
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.2788     | 0.2788     | 0.2788     |   0.0 |  1.11
Other   |            | 0.02836    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6707.00 ave        6707 max        6707 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:      282258.0 ave      282258 max      282258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282258
Ave neighs/atom = 35.282250
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 = 312.864404463684, Press = -2.2430134201337
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   -24423.679   -24423.679   -24741.205   -24741.205    307.09935    307.09935    287788.73    287788.73    129.80028    129.80028 
    8000   -24419.488   -24419.488   -24746.517   -24746.517    316.29047    316.29047    287884.12    287884.12     53.12516     53.12516 
Loop time of 25.0153 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.976 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    | 24.627     | 24.627     | 24.627     |   0.0 | 98.45
Neigh   | 0.0357     | 0.0357     | 0.0357     |   0.0 |  0.14
Comm    | 0.044923   | 0.044923   | 0.044923   |   0.0 |  0.18
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27908    | 0.27908    | 0.27908    |   0.0 |  1.12
Other   |            | 0.02827    |            |       |  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:      281636.0 ave      281636 max      281636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281636
Ave neighs/atom = 35.204500
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 = 313.062070721346, Press = -1.30004591078599
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   -24419.488   -24419.488   -24746.517   -24746.517    316.29047    316.29047    287884.12    287884.12     53.12516     53.12516 
    9000   -24415.342   -24415.342   -24738.619   -24738.619    312.66183    312.66183    287705.98    287705.98     181.7806     181.7806 
Loop time of 23.9977 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.600 ns/day, 6.666 hours/ns, 41.671 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    | 23.619     | 23.619     | 23.619     |   0.0 | 98.42
Neigh   | 0.036156   | 0.036156   | 0.036156   |   0.0 |  0.15
Comm    | 0.043792   | 0.043792   | 0.043792   |   0.0 |  0.18
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.27048    | 0.27048    | 0.27048    |   0.0 |  1.13
Other   |            | 0.02774    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282508.0 ave      282508 max      282508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282508
Ave neighs/atom = 35.313500
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 = 312.862576822531, Press = -2.94249906140354
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   -24415.342   -24415.342   -24738.619   -24738.619    312.66183    312.66183    287705.98    287705.98     181.7806     181.7806 
   10000   -24420.903   -24420.903   -24739.419   -24739.419    308.05692    308.05692    287950.31    287950.31   -147.46152   -147.46152 
Loop time of 23.7159 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.643 ns/day, 6.588 hours/ns, 42.166 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    | 23.342     | 23.342     | 23.342     |   0.0 | 98.43
Neigh   | 0.035631   | 0.035631   | 0.035631   |   0.0 |  0.15
Comm    | 0.043297   | 0.043297   | 0.043297   |   0.0 |  0.18
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26771    | 0.26771    | 0.26771    |   0.0 |  1.13
Other   |            | 0.02683    |            |       |  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:      282568.0 ave      282568 max      282568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282568
Ave neighs/atom = 35.321000
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 = 313.106792255935, Press = -4.56995928805716
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   -24420.903   -24420.903   -24739.419   -24739.419    308.05692    308.05692    287950.31    287950.31   -147.46152   -147.46152 
   11000   -24420.199   -24420.199   -24747.981   -24747.981    317.01864    317.01864    288073.39    288073.39   -273.70378   -273.70378 
Loop time of 23.2758 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.712 ns/day, 6.465 hours/ns, 42.963 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    | 22.908     | 22.908     | 22.908     |   0.0 | 98.42
Neigh   | 0.032365   | 0.032365   | 0.032365   |   0.0 |  0.14
Comm    | 0.042489   | 0.042489   | 0.042489   |   0.0 |  0.18
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.266      | 0.266      | 0.266      |   0.0 |  1.14
Other   |            | 0.02646    |            |       |  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:      282406.0 ave      282406 max      282406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282406
Ave neighs/atom = 35.300750
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 = 313.12591135165, Press = -1.12816774880065
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   -24420.199   -24420.199   -24747.981   -24747.981    317.01864    317.01864    288073.39    288073.39   -273.70378   -273.70378 
   12000   -24416.536   -24416.536   -24748.944   -24748.944    321.49245    321.49245    288047.72    288047.72   -175.63597   -175.63597 
Loop time of 23.3601 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.699 ns/day, 6.489 hours/ns, 42.808 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    | 22.99      | 22.99      | 22.99      |   0.0 | 98.41
Neigh   | 0.035333   | 0.035333   | 0.035333   |   0.0 |  0.15
Comm    | 0.042476   | 0.042476   | 0.042476   |   0.0 |  0.18
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26609    | 0.26609    | 0.26609    |   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:      282282.0 ave      282282 max      282282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282282
Ave neighs/atom = 35.285250
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 = 312.991987684466, Press = -0.472651633307013
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   -24416.536   -24416.536   -24748.944   -24748.944    321.49245    321.49245    288047.72    288047.72   -175.63597   -175.63597 
   13000   -24420.377   -24420.377   -24748.027   -24748.027    316.89101    316.89101    287938.68    287938.68   -145.10318   -145.10318 
Loop time of 21.9253 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.941 ns/day, 6.090 hours/ns, 45.609 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    | 21.571     | 21.571     | 21.571     |   0.0 | 98.39
Neigh   | 0.031958   | 0.031958   | 0.031958   |   0.0 |  0.15
Comm    | 0.04079    | 0.04079    | 0.04079    |   0.0 |  0.19
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.256      | 0.256      | 0.256      |   0.0 |  1.17
Other   |            | 0.02505    |            |       |  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:      282162.0 ave      282162 max      282162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282162
Ave neighs/atom = 35.270250
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 = 312.937834342787, Press = -0.504921933585047
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   -24420.377   -24420.377   -24748.027   -24748.027    316.89101    316.89101    287938.68    287938.68   -145.10318   -145.10318 
   14000   -24412.194   -24412.194   -24742.007   -24742.007     318.9827     318.9827    287971.71    287971.71   -132.82141   -132.82141 
Loop time of 24.2642 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.561 ns/day, 6.740 hours/ns, 41.213 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    | 23.882     | 23.882     | 23.882     |   0.0 | 98.42
Neigh   | 0.034997   | 0.034997   | 0.034997   |   0.0 |  0.14
Comm    | 0.045732   | 0.045732   | 0.045732   |   0.0 |  0.19
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.2738     | 0.2738     | 0.2738     |   0.0 |  1.13
Other   |            | 0.0278     |            |       |  0.11

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:      282422.0 ave      282422 max      282422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282422
Ave neighs/atom = 35.302750
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 = 312.885792842634, Press = 0.0953706488389183
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   -24412.194   -24412.194   -24742.007   -24742.007     318.9827     318.9827    287971.71    287971.71   -132.82141   -132.82141 
   15000   -24426.212   -24426.212   -24744.127   -24744.127    307.47548    307.47548    288025.18    288025.18   -231.94304   -231.94304 
Loop time of 22.9362 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.767 ns/day, 6.371 hours/ns, 43.599 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    | 22.568     | 22.568     | 22.568     |   0.0 | 98.39
Neigh   | 0.033716   | 0.033716   | 0.033716   |   0.0 |  0.15
Comm    | 0.042834   | 0.042834   | 0.042834   |   0.0 |  0.19
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26544    | 0.26544    | 0.26544    |   0.0 |  1.16
Other   |            | 0.02638    |            |       |  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:      282186.0 ave      282186 max      282186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282186
Ave neighs/atom = 35.273250
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 = 312.897044946503, Press = -0.0151815254150387
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   -24426.212   -24426.212   -24744.127   -24744.127    307.47548    307.47548    288025.18    288025.18   -231.94304   -231.94304 
   16000   -24413.081   -24413.081   -24738.482   -24738.482    314.71544    314.71544    288208.24    288208.24   -416.26731   -416.26731 
Loop time of 23.3894 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.694 ns/day, 6.497 hours/ns, 42.754 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    | 23.016     | 23.016     | 23.016     |   0.0 | 98.41
Neigh   | 0.033803   | 0.033803   | 0.033803   |   0.0 |  0.14
Comm    | 0.043791   | 0.043791   | 0.043791   |   0.0 |  0.19
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26857    | 0.26857    | 0.26857    |   0.0 |  1.15
Other   |            | 0.02682    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6713.00 ave        6713 max        6713 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:      282414.0 ave      282414 max      282414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282414
Ave neighs/atom = 35.301750
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 = 312.870992674514, Press = 0.424532000022257
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   -24413.081   -24413.081   -24738.482   -24738.482    314.71544    314.71544    288208.24    288208.24   -416.26731   -416.26731 
   17000   -24411.614   -24411.614   -24741.061   -24741.061    318.62864    318.62864    288125.19    288125.19   -325.24351   -325.24351 
Loop time of 23.0803 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.743 ns/day, 6.411 hours/ns, 43.327 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    | 22.71      | 22.71      | 22.71      |   0.0 | 98.40
Neigh   | 0.035102   | 0.035102   | 0.035102   |   0.0 |  0.15
Comm    | 0.043161   | 0.043161   | 0.043161   |   0.0 |  0.19
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.26495    | 0.26495    | 0.26495    |   0.0 |  1.15
Other   |            | 0.02667    |            |       |  0.12

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:      283140.0 ave      283140 max      283140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283140
Ave neighs/atom = 35.392500
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 = 312.809220555705, Press = 0.970576151600382
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   -24411.614   -24411.614   -24741.061   -24741.061    318.62864    318.62864    288125.19    288125.19   -325.24351   -325.24351 
   18000   -24411.956   -24411.956   -24736.887   -24736.887    314.26135    314.26135    287968.62    287968.62   -116.53513   -116.53513 
Loop time of 21.9901 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.929 ns/day, 6.108 hours/ns, 45.475 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    | 21.632     | 21.632     | 21.632     |   0.0 | 98.37
Neigh   | 0.031955   | 0.031955   | 0.031955   |   0.0 |  0.15
Comm    | 0.040829   | 0.040829   | 0.040829   |   0.0 |  0.19
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26003    | 0.26003    | 0.26003    |   0.0 |  1.18
Other   |            | 0.0252     |            |       |  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:      282804.0 ave      282804 max      282804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282804
Ave neighs/atom = 35.350500
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 = 312.853162226653, Press = 0.58348541012772
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   -24411.956   -24411.956   -24736.887   -24736.887    314.26135    314.26135    287968.62    287968.62   -116.53513   -116.53513 
   19000   -24415.741   -24415.741   -24737.905   -24737.905    311.58491    311.58491    287895.72    287895.72   -36.498813   -36.498813 
Loop time of 22.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.913 ns/day, 6.133 hours/ns, 45.290 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    | 21.724     | 21.724     | 21.724     |   0.0 | 98.39
Neigh   | 0.032307   | 0.032307   | 0.032307   |   0.0 |  0.15
Comm    | 0.041268   | 0.041268   | 0.041268   |   0.0 |  0.19
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.25747    | 0.25747    | 0.25747    |   0.0 |  1.17
Other   |            | 0.02516    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6718.00 ave        6718 max        6718 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:      282230.0 ave      282230 max      282230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282230
Ave neighs/atom = 35.278750
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 = 312.968427365781, Press = 1.16984086139671
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   -24415.741   -24415.741   -24737.905   -24737.905    311.58491    311.58491    287895.72    287895.72   -36.498813   -36.498813 
   20000   -24423.969   -24423.969   -24745.526   -24745.526     310.9982     310.9982    287823.99    287823.99    67.510912    67.510912 
Loop time of 22.3824 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.860 ns/day, 6.217 hours/ns, 44.678 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    | 22.023     | 22.023     | 22.023     |   0.0 | 98.39
Neigh   | 0.032968   | 0.032968   | 0.032968   |   0.0 |  0.15
Comm    | 0.04115    | 0.04115    | 0.04115    |   0.0 |  0.18
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.25958    | 0.25958    | 0.25958    |   0.0 |  1.16
Other   |            | 0.02566    |            |       |  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:      281714.0 ave      281714 max      281714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281714
Ave neighs/atom = 35.214250
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 = 313.056930017488, Press = 1.14962588336901
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   -24423.969   -24423.969   -24745.526   -24745.526     310.9982     310.9982    287823.99    287823.99    67.510912    67.510912 
   21000   -24409.884   -24409.884   -24742.533   -24742.533    321.72586    321.72586    287857.95    287857.95    101.81646    101.81646 
Loop time of 22.3188 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.871 ns/day, 6.200 hours/ns, 44.805 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    | 21.961     | 21.961     | 21.961     |   0.0 | 98.40
Neigh   | 0.032032   | 0.032032   | 0.032032   |   0.0 |  0.14
Comm    | 0.041347   | 0.041347   | 0.041347   |   0.0 |  0.19
Output  | 5.6e-05    | 5.6e-05    | 5.6e-05    |   0.0 |  0.00
Modify  | 0.25914    | 0.25914    | 0.25914    |   0.0 |  1.16
Other   |            | 0.0255     |            |       |  0.11

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:      282348.0 ave      282348 max      282348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282348
Ave neighs/atom = 35.293500
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 = 313.059954866078, Press = 0.872367788518714
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 
   21000   -24409.884   -24409.884   -24742.533   -24742.533    321.72586    321.72586    287857.95    287857.95    101.81646    101.81646 
   22000   -24423.391   -24423.391   -24747.147   -24747.147    313.12554    313.12554    287868.23    287868.23    38.599742    38.599742 
Loop time of 21.4696 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.024 ns/day, 5.964 hours/ns, 46.577 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    | 21.119     | 21.119     | 21.119     |   0.0 | 98.37
Neigh   | 0.032921   | 0.032921   | 0.032921   |   0.0 |  0.15
Comm    | 0.039254   | 0.039254   | 0.039254   |   0.0 |  0.18
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.25423    | 0.25423    | 0.25423    |   0.0 |  1.18
Other   |            | 0.02428    |            |       |  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:      282226.0 ave      282226 max      282226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282226
Ave neighs/atom = 35.278250
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
287883.836420661

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0