# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6200000196695328*${_u_distance}
variable latticeconst_converted equal 3.6200000196695328*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000001966953
Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000
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 (36.200000 36.200000 36.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9287732722    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9287732722*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9287732722 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 = 11 11 11
  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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47437.929    47437.929    3411.9095    3411.9095 
    1000   -13843.677   -13843.677   -13990.497   -13990.497    284.03325    284.03325    48184.244    48184.244   -1207.9773   -1207.9773 
Loop time of 141.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.355 hours/ns, 7.058 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.42     | 141.42     | 141.42     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038899   | 0.038899   | 0.038899   |   0.0 |  0.03
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.20062    | 0.20062    | 0.20062    |   0.0 |  0.14
Other   |            | 0.01896    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13843.677   -13843.677   -13990.497   -13990.497    284.03325    284.03325    48184.244    48184.244   -1207.9773   -1207.9773 
    2000   -13856.373   -13856.373   -14007.277   -14007.277    291.93415    291.93415    48065.775    48065.775    593.92857    593.92857 
Loop time of 147.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.587 ns/day, 40.870 hours/ns, 6.797 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.89     | 146.89     | 146.89     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039387   | 0.039387   | 0.039387   |   0.0 |  0.03
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.18251    | 0.18251    | 0.18251    |   0.0 |  0.12
Other   |            | 0.01921    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      526910.0 ave      526910 max      526910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526910
Ave neighs/atom = 131.72750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13856.373   -13856.373   -14007.277   -14007.277    291.93415    291.93415    48065.775    48065.775    593.92857    593.92857 
    3000   -13850.734   -13850.734    -14004.13    -14004.13    296.75448    296.75448    48140.829    48140.829   -1260.4206   -1260.4206 
Loop time of 143.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.892 hours/ns, 6.963 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.35     | 143.35     | 143.35     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038477   | 0.038477   | 0.038477   |   0.0 |  0.03
Output  | 5.09e-05   | 5.09e-05   | 5.09e-05   |   0.0 |  0.00
Modify  | 0.1994     | 0.1994     | 0.1994     |   0.0 |  0.14
Other   |            | 0.01888    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529848.0 ave      529848 max      529848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529848
Ave neighs/atom = 132.46200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13850.734   -13850.734    -14004.13    -14004.13    296.75448    296.75448    48140.829    48140.829   -1260.4206   -1260.4206 
    4000   -13855.963   -13855.963   -14004.222   -14004.222    286.81768    286.81768    48067.854    48067.854    778.23893    778.23893 
Loop time of 148.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.581 ns/day, 41.279 hours/ns, 6.729 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.3      | 148.3      | 148.3      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058961   | 0.058961   | 0.058961   |   0.0 |  0.04
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.18298    | 0.18298    | 0.18298    |   0.0 |  0.12
Other   |            | 0.05904    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528846.0 ave      528846 max      528846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528846
Ave neighs/atom = 132.21150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13855.963   -13855.963   -14004.222   -14004.222    286.81768    286.81768    48067.854    48067.854    778.23893    778.23893 
    5000   -13848.849   -13848.849   -14003.421   -14003.421    299.02999    299.02999    48119.439    48119.439   -378.22624   -378.22624 
Loop time of 140.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.128 hours/ns, 7.099 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.52     | 140.52     | 140.52     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038978   | 0.038978   | 0.038978   |   0.0 |  0.03
Output  | 6.01e-05   | 6.01e-05   | 6.01e-05   |   0.0 |  0.00
Modify  | 0.28489    | 0.28489    | 0.28489    |   0.0 |  0.20
Other   |            | 0.0195     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529346.0 ave      529346 max      529346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529346
Ave neighs/atom = 132.33650
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 = 296.46776121146, Press = 606.792275096709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13848.849   -13848.849   -14003.421   -14003.421    299.02999    299.02999    48119.439    48119.439   -378.22624   -378.22624 
    6000   -13856.989   -13856.989   -14010.177   -14010.177    296.35227    296.35227    48082.446    48082.446   -11.386753   -11.386753 
Loop time of 143.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.890 hours/ns, 6.964 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.34     | 143.34     | 143.34     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039644   | 0.039644   | 0.039644   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.20726    | 0.20726    | 0.20726    |   0.0 |  0.14
Other   |            | 0.01958    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      529150.0 ave      529150 max      529150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529150
Ave neighs/atom = 132.28750
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 = 293.290894030417, Press = -16.7541613157538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13856.989   -13856.989   -14010.177   -14010.177    296.35227    296.35227    48082.446    48082.446   -11.386753   -11.386753 
    7000   -13849.128   -13849.128   -14001.189   -14001.189    294.17152    294.17152    48110.127    48110.127    -38.69247    -38.69247 
Loop time of 148.505 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.252 hours/ns, 6.734 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.23     | 148.23     | 148.23     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039433   | 0.039433   | 0.039433   |   0.0 |  0.03
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.19431    | 0.19431    | 0.19431    |   0.0 |  0.13
Other   |            | 0.03944    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530400.0 ave      530400 max      530400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530400
Ave neighs/atom = 132.60000
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 = 293.276139031237, Press = 28.9912646888756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13849.128   -13849.128   -14001.189   -14001.189    294.17152    294.17152    48110.127    48110.127    -38.69247    -38.69247 
    8000   -13853.327   -13853.327   -14003.613   -14003.613     290.7388     290.7388    48097.636    48097.636    37.471633    37.471633 
Loop time of 145.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.592 ns/day, 40.541 hours/ns, 6.852 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.67     | 145.67     | 145.67     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06845    | 0.06845    | 0.06845    |   0.0 |  0.05
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.18685    | 0.18685    | 0.18685    |   0.0 |  0.13
Other   |            | 0.01925    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529158.0 ave      529158 max      529158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529158
Ave neighs/atom = 132.28950
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 = 293.189120520329, Press = -4.34581377545284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13853.327   -13853.327   -14003.613   -14003.613     290.7388     290.7388    48097.636    48097.636    37.471633    37.471633 
    9000   -13849.871   -13849.871   -14002.474   -14002.474    295.22156    295.22156    48078.018    48078.018    727.31815    727.31815 
Loop time of 144.987 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.274 hours/ns, 6.897 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.73     | 144.73     | 144.73     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039361   | 0.039361   | 0.039361   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.19762    | 0.19762    | 0.19762    |   0.0 |  0.14
Other   |            | 0.01899    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      529124.0 ave      529124 max      529124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529124
Ave neighs/atom = 132.28100
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 = 293.39440359241, Press = 16.0027139633191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13849.871   -13849.871   -14002.474   -14002.474    295.22156    295.22156    48078.018    48078.018    727.31815    727.31815 
   10000   -13856.857   -13856.857    -14003.67    -14003.67    284.01919    284.01919    48139.025    48139.025   -1260.6563   -1260.6563 
Loop time of 146.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.588 ns/day, 40.815 hours/ns, 6.806 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.67     | 146.67     | 146.67     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040306   | 0.040306   | 0.040306   |   0.0 |  0.03
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.18736    | 0.18736    | 0.18736    |   0.0 |  0.13
Other   |            | 0.03982    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529316.0 ave      529316 max      529316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529316
Ave neighs/atom = 132.32900
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 = 293.126644542017, Press = -2.07821180856393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13856.857   -13856.857    -14003.67    -14003.67    284.01919    284.01919    48139.025    48139.025   -1260.6563   -1260.6563 
   11000    -13852.83    -13852.83   -14004.998   -14004.998    294.37987    294.37987    48051.897    48051.897    1234.2616    1234.2616 
Loop time of 145.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.391 hours/ns, 6.877 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.12     | 145.12     | 145.12     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079236   | 0.079236   | 0.079236   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18884    | 0.18884    | 0.18884    |   0.0 |  0.13
Other   |            | 0.01936    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529092.0 ave      529092 max      529092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529092
Ave neighs/atom = 132.27300
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 = 293.069764117141, Press = 9.09739486239236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13852.83    -13852.83   -14004.998   -14004.998    294.37987    294.37987    48051.897    48051.897    1234.2616    1234.2616 
   12000   -13846.811   -13846.811   -13998.094   -13998.094    292.66729    292.66729    48166.948    48166.948   -1291.9949   -1291.9949 
Loop time of 147.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.586 ns/day, 40.975 hours/ns, 6.779 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.19     | 147.19     | 147.19     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038941   | 0.038941   | 0.038941   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26063    | 0.26063    | 0.26063    |   0.0 |  0.18
Other   |            | 0.01905    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529604.0 ave      529604 max      529604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529604
Ave neighs/atom = 132.40100
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 = 293.02842899442, Press = 1.0306744021609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13846.811   -13846.811   -13998.094   -13998.094    292.66729    292.66729    48166.948    48166.948   -1291.9949   -1291.9949 
   13000   -13854.844   -13854.844   -14005.245   -14005.245    290.96079    290.96079    48060.102    48060.102     905.5152     905.5152 
Loop time of 146.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.680 hours/ns, 6.828 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.16     | 146.16     | 146.16     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038706   | 0.038706   | 0.038706   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.21952    | 0.21952    | 0.21952    |   0.0 |  0.15
Other   |            | 0.02954    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528326.0 ave      528326 max      528326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528326
Ave neighs/atom = 132.08150
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 = 293.200573689439, Press = 3.91105176108018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13854.844   -13854.844   -14005.245   -14005.245    290.96079    290.96079    48060.102    48060.102     905.5152     905.5152 
   14000   -13852.621   -13852.621   -14003.769   -14003.769    292.40561    292.40561     48127.75     48127.75   -799.08896   -799.08896 
Loop time of 143.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.729 hours/ns, 6.992 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.76     | 142.76     | 142.76     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039673   | 0.039673   | 0.039673   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.20658    | 0.20658    | 0.20658    |   0.0 |  0.14
Other   |            | 0.01914    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529808.0 ave      529808 max      529808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529808
Ave neighs/atom = 132.45200
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 = 293.218552624965, Press = 2.67420284663453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13852.621   -13852.621   -14003.769   -14003.769    292.40561    292.40561     48127.75     48127.75   -799.08896   -799.08896 
   15000   -13858.129   -13858.129   -14006.909   -14006.909    287.82529    287.82529    48056.189    48056.189    825.26627    825.26627 
Loop time of 141.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.246 hours/ns, 7.078 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.04     | 141.04     | 141.04     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058832   | 0.058832   | 0.058832   |   0.0 |  0.04
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.16751    | 0.16751    | 0.16751    |   0.0 |  0.12
Other   |            | 0.01907    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529142.0 ave      529142 max      529142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529142
Ave neighs/atom = 132.28550
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 = 293.009857149428, Press = 3.79813701126874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13858.129   -13858.129   -14006.909   -14006.909    287.82529    287.82529    48056.189    48056.189    825.26627    825.26627 
   16000   -13851.294   -13851.294   -14002.402   -14002.402    292.32811    292.32811     48113.44     48113.44   -258.76685   -258.76685 
Loop time of 142.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.692 hours/ns, 6.998 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.63     | 142.63     | 142.63     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038852   | 0.038852   | 0.038852   |   0.0 |  0.03
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.20671    | 0.20671    | 0.20671    |   0.0 |  0.14
Other   |            | 0.01929    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529872.0 ave      529872 max      529872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529872
Ave neighs/atom = 132.46800
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 = 292.866000041546, Press = 1.65089474957147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13851.294   -13851.294   -14002.402   -14002.402    292.32811    292.32811     48113.44     48113.44   -258.76685   -258.76685 
   17000   -13852.908   -13852.908   -14005.788   -14005.788    295.75729    295.75729    48078.261    48078.261    388.62493    388.62493 
Loop time of 133.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.022 hours/ns, 7.503 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.06     | 133.06     | 133.06     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039354   | 0.039354   | 0.039354   |   0.0 |  0.03
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.16676    | 0.16676    | 0.16676    |   0.0 |  0.13
Other   |            | 0.01946    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529284.0 ave      529284 max      529284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529284
Ave neighs/atom = 132.32100
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 = 292.834217583167, Press = 2.63650624411517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13852.908   -13852.908   -14005.788   -14005.788    295.75729    295.75729    48078.261    48078.261    388.62493    388.62493 
   18000    -13853.63    -13853.63   -14004.699   -14004.699    292.25263    292.25263    48106.157    48106.157   -286.12471   -286.12471 
Loop time of 132.409 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.780 hours/ns, 7.552 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.11     | 132.11     | 132.11     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039131   | 0.039131   | 0.039131   |   0.0 |  0.03
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.24546    | 0.24546    | 0.24546    |   0.0 |  0.19
Other   |            | 0.01892    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529312.0 ave      529312 max      529312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529312
Ave neighs/atom = 132.32800
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 = 293.005129110456, Press = 2.28340827676965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13853.63    -13853.63   -14004.699   -14004.699    292.25263    292.25263    48106.157    48106.157   -286.12471   -286.12471 
   19000   -13848.054   -13848.054   -14004.434   -14004.434    302.52766    302.52766    48102.269    48102.269    33.017728    33.017728 
Loop time of 129.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.076 hours/ns, 7.700 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.65     | 129.65     | 129.65     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038768   | 0.038768   | 0.038768   |   0.0 |  0.03
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.16579    | 0.16579    | 0.16579    |   0.0 |  0.13
Other   |            | 0.01905    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529442.0 ave      529442 max      529442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529442
Ave neighs/atom = 132.36050
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 = 293.080381971812, Press = 1.55902732010117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13848.054   -13848.054   -14004.434   -14004.434    302.52766    302.52766    48102.269    48102.269    33.017728    33.017728 
   20000   -13854.396   -13854.396   -14004.089   -14004.089     289.5922     289.5922    48092.474    48092.474    57.990911    57.990911 
Loop time of 131.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.484 hours/ns, 7.614 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.12     | 131.12     | 131.12     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038566   | 0.038566   | 0.038566   |   0.0 |  0.03
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.16519    | 0.16519    | 0.16519    |   0.0 |  0.13
Other   |            | 0.01918    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529564.0 ave      529564 max      529564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529564
Ave neighs/atom = 132.39100
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 = 293.136720566721, Press = 2.00052232331181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13854.396   -13854.396   -14004.089   -14004.089     289.5922     289.5922    48092.474    48092.474    57.990911    57.990911 
   21000    -13850.89    -13850.89   -14005.918   -14005.918    299.91225    299.91225    48108.349    48108.349    -302.5475    -302.5475 
Loop time of 132.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.699 hours/ns, 7.569 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.87     | 131.87     | 131.87     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038716   | 0.038716   | 0.038716   |   0.0 |  0.03
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.18613    | 0.18613    | 0.18613    |   0.0 |  0.14
Other   |            | 0.01908    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529170.0 ave      529170 max      529170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529170
Ave neighs/atom = 132.29250
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 = 293.168828768567, Press = 0.750496787195112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13850.89    -13850.89   -14005.918   -14005.918    299.91225    299.91225    48108.349    48108.349    -302.5475    -302.5475 
   22000   -13857.257   -13857.257   -14006.938   -14006.938    289.56969    289.56969    48085.789    48085.789    26.885003    26.885003 
Loop time of 134.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.237 hours/ns, 7.460 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.79     | 133.79     | 133.79     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039166   | 0.039166   | 0.039166   |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.20795    | 0.20795    | 0.20795    |   0.0 |  0.16
Other   |            | 0.01932    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529530.0 ave      529530 max      529530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529530
Ave neighs/atom = 132.38250
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 = 293.147520892423, Press = 1.36759011258319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13857.257   -13857.257   -14006.938   -14006.938    289.56969    289.56969    48085.789    48085.789    26.885003    26.885003 
   23000   -13851.133   -13851.133   -14006.295   -14006.295    300.17162    300.17162    48115.126    48115.126   -551.15818   -551.15818 
Loop time of 134.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.352 hours/ns, 7.437 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.22     | 134.22     | 134.22     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039352   | 0.039352   | 0.039352   |   0.0 |  0.03
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.18652    | 0.18652    | 0.18652    |   0.0 |  0.14
Other   |            | 0.01907    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      529340.0 ave      529340 max      529340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529340
Ave neighs/atom = 132.33500
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 = 293.063598442773, Press = 0.351986091945735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13851.133   -13851.133   -14006.295   -14006.295    300.17162    300.17162    48115.126    48115.126   -551.15818   -551.15818 
   24000   -13857.833   -13857.833   -14006.514   -14006.514    287.63408    287.63408    48072.646    48072.646    440.66322    440.66322 
Loop time of 135.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.692 hours/ns, 7.370 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.36     | 135.36     | 135.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060129   | 0.060129   | 0.060129   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.2497     | 0.2497     | 0.2497     |   0.0 |  0.18
Other   |            | 0.01968    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529406.0 ave      529406 max      529406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529406
Ave neighs/atom = 132.35150
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 = 293.019820625604, Press = 1.87473514566016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13857.833   -13857.833   -14006.514   -14006.514    287.63408    287.63408    48072.646    48072.646    440.66322    440.66322 
   25000   -13851.958   -13851.958   -14000.578   -14000.578    287.51526    287.51526     48121.42     48121.42   -355.82946   -355.82946 
Loop time of 136.722 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.632 ns/day, 37.978 hours/ns, 7.314 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.4      | 136.4      | 136.4      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038915   | 0.038915   | 0.038915   |   0.0 |  0.03
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.26747    | 0.26747    | 0.26747    |   0.0 |  0.20
Other   |            | 0.01912    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 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:      529410.0 ave      529410 max      529410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529410
Ave neighs/atom = 132.35250
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 = 292.938886514346, Press = -0.39458457128858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13851.958   -13851.958   -14000.578   -14000.578    287.51526    287.51526     48121.42     48121.42   -355.82946   -355.82946 
   26000   -13847.128   -13847.128   -14003.155   -14003.155    301.84352    301.84352    48055.943    48055.943    1374.8637    1374.8637 
Loop time of 134.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.229 hours/ns, 7.461 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.72     | 133.72     | 133.72     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038655   | 0.038655   | 0.038655   |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.22549    | 0.22549    | 0.22549    |   0.0 |  0.17
Other   |            | 0.03914    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      528692.0 ave      528692 max      528692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528692
Ave neighs/atom = 132.17300
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 = 292.92502566999, Press = 2.37757761501096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13847.128   -13847.128   -14003.155   -14003.155    301.84352    301.84352    48055.943    48055.943    1374.8637    1374.8637 
   27000   -13855.254   -13855.254   -14004.774   -14004.774    289.25756    289.25756    48178.581    48178.581   -2356.0712   -2356.0712 
Loop time of 136.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.911 hours/ns, 7.327 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.2      | 136.2      | 136.2      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038728   | 0.038728   | 0.038728   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.21787    | 0.21787    | 0.21787    |   0.0 |  0.16
Other   |            | 0.01921    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      529266.0 ave      529266 max      529266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529266
Ave neighs/atom = 132.31650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48097.4540907888

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0