# 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 3.639087408781052*${_u_distance}
variable latticeconst_converted equal 3.639087408781052*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908740878105
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00071907 secs

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

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_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 48192.2786878204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2786878204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2786878204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.2786878204/(1*1*${_u_distance})
variable      V0_metal equal 48192.2786878204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.2786878204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.2786878204 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12970.594   -12970.594   -13132.465   -13132.465       313.15       313.15    48192.279    48192.279    3587.6886    3587.6886 
    1000   -12796.256   -12796.256   -12961.901   -12961.901    320.45303    320.45303    48759.417    48759.417   -1596.0031   -1596.0031 
Loop time of 46.3405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.864 ns/day, 12.872 hours/ns, 21.579 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.912     | 45.912     | 45.912     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099378   | 0.099378   | 0.099378   |   0.0 |  0.21
Output  | 0.02587    | 0.02587    | 0.02587    |   0.0 |  0.06
Modify  | 0.27981    | 0.27981    | 0.27981    |   0.0 |  0.60
Other   |            | 0.02385    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12796.256   -12796.256   -12961.901   -12961.901    320.45303    320.45303    48759.417    48759.417   -1596.0031   -1596.0031 
    2000   -12809.751   -12809.751   -12964.673   -12964.673    299.70784    299.70784    48600.056    48600.056    2456.3707    2456.3707 
Loop time of 51.2688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.685 ns/day, 14.241 hours/ns, 19.505 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.827     | 50.827     | 50.827     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10588    | 0.10588    | 0.10588    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29614    | 0.29614    | 0.29614    |   0.0 |  0.58
Other   |            | 0.0394     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27786e+06 ave 1.27786e+06 max 1.27786e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277860
Ave neighs/atom = 319.465
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12809.751   -12809.751   -12964.673   -12964.673    299.70784    299.70784    48600.056    48600.056    2456.3707    2456.3707 
    3000   -12802.417   -12802.417    -12964.28    -12964.28    313.13527    313.13527    48695.353    48695.353   -277.66091   -277.66091 
Loop time of 51.0189 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.693 ns/day, 14.172 hours/ns, 19.601 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.64      | 50.64      | 50.64      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13488    | 0.13488    | 0.13488    |   0.0 |  0.26
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.21004    | 0.21004    | 0.21004    |   0.0 |  0.41
Other   |            | 0.0337     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278546
Ave neighs/atom = 319.637
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12802.417   -12802.417    -12964.28    -12964.28    313.13527    313.13527    48695.353    48695.353   -277.66091   -277.66091 
    4000   -12806.584   -12806.584   -12969.083   -12969.083    314.36537    314.36537    48721.384    48721.384   -1372.8278   -1372.8278 
Loop time of 50.7743 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.702 ns/day, 14.104 hours/ns, 19.695 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.327     | 50.327     | 50.327     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12057    | 0.12057    | 0.12057    |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30577    | 0.30577    | 0.30577    |   0.0 |  0.60
Other   |            | 0.02082    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27816e+06 ave 1.27816e+06 max 1.27816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278158
Ave neighs/atom = 319.539
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) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12806.584   -12806.584   -12969.083   -12969.083    314.36537    314.36537    48721.384    48721.384   -1372.8278   -1372.8278 
    5000    -12806.61    -12806.61    -12968.68    -12968.68    313.53589    313.53589    48661.328    48661.328    779.11919    779.11919 
Loop time of 49.3168 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.904     | 48.904     | 48.904     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13389    | 0.13389    | 0.13389    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23078    | 0.23078    | 0.23078    |   0.0 |  0.47
Other   |            | 0.04764    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2785e+06 ave 1.2785e+06 max 1.2785e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278498
Ave neighs/atom = 319.625
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 = 310.333643467352, Press = -266.404731122509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -12806.61    -12806.61    -12968.68    -12968.68    313.53589    313.53589    48661.328    48661.328    779.11919    779.11919 
    6000   -12802.752   -12802.752   -12968.615   -12968.615    320.87293    320.87293    48739.791    48739.791   -1648.0716   -1648.0716 
Loop time of 45.5595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.655 hours/ns, 21.949 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.177     | 45.177     | 45.177     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10919    | 0.10919    | 0.10919    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24006    | 0.24006    | 0.24006    |   0.0 |  0.53
Other   |            | 0.03315    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.2783e+06 ave 1.2783e+06 max 1.2783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278296
Ave neighs/atom = 319.574
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.595712023257, Press = -7.03284474526405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12802.752   -12802.752   -12968.615   -12968.615    320.87293    320.87293    48739.791    48739.791   -1648.0716   -1648.0716 
    7000    -12807.91    -12807.91   -12967.749   -12967.749    309.21985    309.21985    48619.927    48619.927    1641.6527    1641.6527 
Loop time of 45.7116 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.890 ns/day, 12.698 hours/ns, 21.876 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.377     | 45.377     | 45.377     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10406    | 0.10406    | 0.10406    |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20913    | 0.20913    | 0.20913    |   0.0 |  0.46
Other   |            | 0.02098    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27792e+06 ave 1.27792e+06 max 1.27792e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1277918
Ave neighs/atom = 319.479
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035074237433, Press = -32.3904549307983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -12807.91    -12807.91   -12967.749   -12967.749    309.21985    309.21985    48619.927    48619.927    1641.6527    1641.6527 
    8000   -12803.908   -12803.908   -12966.529   -12966.529    314.60009    314.60009    48714.135    48714.135    -920.3818    -920.3818 
Loop time of 45.8408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.885 ns/day, 12.734 hours/ns, 21.815 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.505     | 45.505     | 45.505     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1075     | 0.1075     | 0.1075     |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20731    | 0.20731    | 0.20731    |   0.0 |  0.45
Other   |            | 0.02093    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278574
Ave neighs/atom = 319.644
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930570085985, Press = -0.598711832391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12803.908   -12803.908   -12966.529   -12966.529    314.60009    314.60009    48714.135    48714.135    -920.3818    -920.3818 
    9000   -12806.782   -12806.782   -12970.459   -12970.459    316.64382    316.64382    48674.727    48674.727   -15.438743   -15.438743 
Loop time of 40.6822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.124 ns/day, 11.301 hours/ns, 24.581 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.318     | 40.318     | 40.318     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11697    | 0.11697    | 0.11697    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22686    | 0.22686    | 0.22686    |   0.0 |  0.56
Other   |            | 0.0208     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27825e+06 ave 1.27825e+06 max 1.27825e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278250
Ave neighs/atom = 319.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.79512851767, Press = -8.65299896294383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12806.782   -12806.782   -12970.459   -12970.459    316.64382    316.64382    48674.727    48674.727   -15.438743   -15.438743 
   10000   -12805.355   -12805.355   -12968.473   -12968.473    315.56205    315.56205    48669.124    48669.124    329.41324    329.41324 
Loop time of 42.4535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.035 ns/day, 11.793 hours/ns, 23.555 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.08      | 42.08      | 42.08      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081711   | 0.081711   | 0.081711   |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24229    | 0.24229    | 0.24229    |   0.0 |  0.57
Other   |            | 0.04964    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27863e+06 ave 1.27863e+06 max 1.27863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278626
Ave neighs/atom = 319.656
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.954188493249, Press = -1.99542735912377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12805.355   -12805.355   -12968.473   -12968.473    315.56205    315.56205    48669.124    48669.124    329.41324    329.41324 
   11000   -12807.853   -12807.853   -12966.577   -12966.577     307.0625     307.0625    48740.067    48740.067   -1767.6963   -1767.6963 
Loop time of 39.4935 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.188 ns/day, 10.970 hours/ns, 25.321 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.171     | 39.171     | 39.171     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10203    | 0.10203    | 0.10203    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19787    | 0.19787    | 0.19787    |   0.0 |  0.50
Other   |            | 0.02243    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27822e+06 ave 1.27822e+06 max 1.27822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278222
Ave neighs/atom = 319.555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.20845755677, Press = -17.4658170059052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12807.853   -12807.853   -12966.577   -12966.577     307.0625     307.0625    48740.067    48740.067   -1767.6963   -1767.6963 
   12000   -12800.896   -12800.896   -12965.303   -12965.303    318.05757    318.05757    48657.028    48657.028    821.71784    821.71784 
Loop time of 39.9134 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.165 ns/day, 11.087 hours/ns, 25.054 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.619     | 39.619     | 39.619     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068412   | 0.068412   | 0.068412   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2047     | 0.2047     | 0.2047     |   0.0 |  0.51
Other   |            | 0.02091    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27831e+06 ave 1.27831e+06 max 1.27831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278308
Ave neighs/atom = 319.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.170406198505, Press = 1.48930562614816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12800.896   -12800.896   -12965.303   -12965.303    318.05757    318.05757    48657.028    48657.028    821.71784    821.71784 
   13000   -12805.553   -12805.553   -12970.434   -12970.434    318.97402    318.97402    48708.966    48708.966    -955.5459    -955.5459 
Loop time of 37.3966 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.310 ns/day, 10.388 hours/ns, 26.740 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.091     | 37.091     | 37.091     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089511   | 0.089511   | 0.089511   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19524    | 0.19524    | 0.19524    |   0.0 |  0.52
Other   |            | 0.02076    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27844e+06 ave 1.27844e+06 max 1.27844e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278436
Ave neighs/atom = 319.609
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.056833158413, Press = -4.02119935093021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12805.553   -12805.553   -12970.434   -12970.434    318.97402    318.97402    48708.966    48708.966    -955.5459    -955.5459 
   14000   -12807.936   -12807.936   -12966.221   -12966.221    306.21288    306.21288    48718.878    48718.878   -940.18407   -940.18407 
Loop time of 36.9342 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.260 hours/ns, 27.075 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.555     | 36.555     | 36.555     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10196    | 0.10196    | 0.10196    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25604    | 0.25604    | 0.25604    |   0.0 |  0.69
Other   |            | 0.02097    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278480
Ave neighs/atom = 319.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.969004970134, Press = -4.13059414295992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12807.936   -12807.936   -12966.221   -12966.221    306.21288    306.21288    48718.878    48718.878   -940.18407   -940.18407 
   15000    -12801.37    -12801.37   -12964.374   -12964.374    315.34245    315.34245    48659.394    48659.394    869.45344    869.45344 
Loop time of 36.3819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.375 ns/day, 10.106 hours/ns, 27.486 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.083     | 36.083     | 36.083     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067922   | 0.067922   | 0.067922   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21052    | 0.21052    | 0.21052    |   0.0 |  0.58
Other   |            | 0.02067    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27807e+06 ave 1.27807e+06 max 1.27807e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278074
Ave neighs/atom = 319.519
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.960629221492, Press = 3.91162843629674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -12801.37    -12801.37   -12964.374   -12964.374    315.34245    315.34245    48659.394    48659.394    869.45344    869.45344 
   16000   -12808.332   -12808.332   -12970.019   -12970.019    312.79515    312.79515    48733.881    48733.881   -1708.3637   -1708.3637 
Loop time of 37.8522 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.283 ns/day, 10.514 hours/ns, 26.419 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.508     | 37.508     | 37.508     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071384   | 0.071384   | 0.071384   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25192    | 0.25192    | 0.25192    |   0.0 |  0.67
Other   |            | 0.02129    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27823e+06 ave 1.27823e+06 max 1.27823e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278232
Ave neighs/atom = 319.558
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.97612535275, Press = -8.59418398300433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12808.332   -12808.332   -12970.019   -12970.019    312.79515    312.79515    48733.881    48733.881   -1708.3637   -1708.3637 
   17000   -12802.807   -12802.807   -12967.487   -12967.487    318.58381    318.58381    48640.339    48640.339    1220.3536    1220.3536 
Loop time of 36.1993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.387 ns/day, 10.055 hours/ns, 27.625 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.88      | 35.88      | 35.88      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0945     | 0.0945     | 0.0945     |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18044    | 0.18044    | 0.18044    |   0.0 |  0.50
Other   |            | 0.04397    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.27835e+06 ave 1.27835e+06 max 1.27835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278352
Ave neighs/atom = 319.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48681.3284013798

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0