# 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 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590
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 (31.465590 31.465590 31.465590)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000
pair_coeff * * Mo
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13539.085   -13539.085       -13620       -13620       313.15       313.15    31153.556    31153.556    2774.2349    2774.2349 
    1000   -13455.734   -13455.734   -13545.318   -13545.318    346.70069    346.70069    31371.543    31371.543   -4872.8131   -4872.8131 
Loop time of 68.8973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.254 ns/day, 19.138 hours/ns, 14.514 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.744     | 68.744     | 68.744     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034577   | 0.034577   | 0.034577   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.086109   | 0.086109   | 0.086109   |   0.0 |  0.12
Other   |            | 0.03206    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13455.734   -13455.734   -13545.318   -13545.318    346.70069    346.70069    31371.543    31371.543   -4872.8131   -4872.8131 
    2000   -13454.686   -13454.686   -13534.948   -13534.948    310.62298    310.62298    31299.228    31299.228     2706.959     2706.959 
Loop time of 66.1171 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.307 ns/day, 18.366 hours/ns, 15.125 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    | 65.963     | 65.963     | 65.963     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033857   | 0.033857   | 0.033857   |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.10799    | 0.10799    | 0.10799    |   0.0 |  0.16
Other   |            | 0.0121     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 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:      272078.0 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.03900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13454.686   -13454.686   -13534.948   -13534.948    310.62298    310.62298    31299.228    31299.228     2706.959     2706.959 
    3000   -13458.028   -13458.028   -13536.736   -13536.736    304.60714    304.60714    31324.917    31324.917   -39.511949   -39.511949 
Loop time of 66.3937 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.301 ns/day, 18.443 hours/ns, 15.062 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.219     | 66.219     | 66.219     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074985   | 0.074985   | 0.074985   |   0.0 |  0.11
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.087317   | 0.087317   | 0.087317   |   0.0 |  0.13
Other   |            | 0.01236    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      272142.0 ave      272142 max      272142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272142
Ave neighs/atom = 136.07100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13458.028   -13458.028   -13536.736   -13536.736    304.60714    304.60714    31324.917    31324.917   -39.511949   -39.511949 
    4000   -13453.418   -13453.418   -13540.274   -13540.274    336.14459    336.14459    31308.194    31308.194    1276.1189    1276.1189 
Loop time of 64.8023 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.333 ns/day, 18.001 hours/ns, 15.432 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.67      | 64.67      | 64.67      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033885   | 0.033885   | 0.033885   |   0.0 |  0.05
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.086795   | 0.086795   | 0.086795   |   0.0 |  0.13
Other   |            | 0.01194    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 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:      272100.0 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13453.418   -13453.418   -13540.274   -13540.274    336.14459    336.14459    31308.194    31308.194    1276.1189    1276.1189 
    5000   -13458.053   -13458.053    -13538.11    -13538.11    309.83136    309.83136    31346.637    31346.637    -2093.852    -2093.852 
Loop time of 64.3955 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.342 ns/day, 17.888 hours/ns, 15.529 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.263     | 64.263     | 64.263     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034082   | 0.034082   | 0.034082   |   0.0 |  0.05
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.086174   | 0.086174   | 0.086174   |   0.0 |  0.13
Other   |            | 0.01204    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 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:      272090.0 ave      272090 max      272090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272090
Ave neighs/atom = 136.04500
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 = 311.931548881405, Press = 535.888304501397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13458.053   -13458.053    -13538.11    -13538.11    309.83136    309.83136    31346.637    31346.637    -2093.852    -2093.852 
    6000   -13454.063   -13454.063   -13536.263   -13536.263    318.12345    318.12345    31298.195    31298.195    2293.0892    2293.0892 
Loop time of 66.1533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.306 ns/day, 18.376 hours/ns, 15.116 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    | 65.995     | 65.995     | 65.995     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034177   | 0.034177   | 0.034177   |   0.0 |  0.05
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.11211    | 0.11211    | 0.11211    |   0.0 |  0.17
Other   |            | 0.0122     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      272098.0 ave      272098 max      272098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272098
Ave neighs/atom = 136.04900
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 = 312.282741573829, Press = -39.0056210945665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13454.063   -13454.063   -13536.263   -13536.263    318.12345    318.12345    31298.195    31298.195    2293.0892    2293.0892 
    7000   -13456.063   -13456.063   -13538.015   -13538.015    317.16349    317.16349     31335.04     31335.04    -857.0035    -857.0035 
Loop time of 66.6825 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.296 ns/day, 18.523 hours/ns, 14.996 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.523     | 66.523     | 66.523     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034032   | 0.034032   | 0.034032   |   0.0 |  0.05
Output  | 2.56e-05   | 2.56e-05   | 2.56e-05   |   0.0 |  0.00
Modify  | 0.11148    | 0.11148    | 0.11148    |   0.0 |  0.17
Other   |            | 0.01368    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 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:      272178.0 ave      272178 max      272178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272178
Ave neighs/atom = 136.08900
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 = 313.023386752761, Press = 35.4660927119931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13456.063   -13456.063   -13538.015   -13538.015    317.16349    317.16349     31335.04     31335.04    -857.0035    -857.0035 
    8000     -13454.5     -13454.5   -13537.436   -13537.436    320.96866    320.96866    31321.311    31321.311    119.83556    119.83556 
Loop time of 64.5233 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.339 ns/day, 17.923 hours/ns, 15.498 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.384     | 64.384     | 64.384     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034246   | 0.034246   | 0.034246   |   0.0 |  0.05
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.092747   | 0.092747   | 0.092747   |   0.0 |  0.14
Other   |            | 0.01217    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 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:      272092.0 ave      272092 max      272092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272092
Ave neighs/atom = 136.04600
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 = 313.006164403945, Press = -0.516927999108546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -13454.5     -13454.5   -13537.436   -13537.436    320.96866    320.96866    31321.311    31321.311    119.83556    119.83556 
    9000   -13456.663   -13456.663   -13536.395   -13536.395    308.56955    308.56955    31318.088    31318.088    616.73993    616.73993 
Loop time of 66.1463 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.306 ns/day, 18.374 hours/ns, 15.118 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.01      | 66.01      | 66.01      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033816   | 0.033816   | 0.033816   |   0.0 |  0.05
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.090405   | 0.090405   | 0.090405   |   0.0 |  0.14
Other   |            | 0.01196    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 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:      272122.0 ave      272122 max      272122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272122
Ave neighs/atom = 136.06100
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 = 313.674279577677, Press = 9.5378518969968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13456.663   -13456.663   -13536.395   -13536.395    308.56955    308.56955    31318.088    31318.088    616.73993    616.73993 
   10000   -13453.217   -13453.217   -13537.481   -13537.481    326.11035    326.11035    31338.658    31338.658   -1093.9205   -1093.9205 
Loop time of 67.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.282 ns/day, 18.724 hours/ns, 14.835 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.244     | 67.244     | 67.244     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034167   | 0.034167   | 0.034167   |   0.0 |  0.05
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.097283   | 0.097283   | 0.097283   |   0.0 |  0.14
Other   |            | 0.03215    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 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:      272148.0 ave      272148 max      272148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272148
Ave neighs/atom = 136.07400
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 = 313.732494781839, Press = -1.9443200108907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13453.217   -13453.217   -13537.481   -13537.481    326.11035    326.11035    31338.658    31338.658   -1093.9205   -1093.9205 
   11000   -13456.035   -13456.035   -13537.717   -13537.717    316.11552    316.11552    31315.405    31315.405    727.23492    727.23492 
Loop time of 65.2368 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.324 ns/day, 18.121 hours/ns, 15.329 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.079     | 65.079     | 65.079     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034083   | 0.034083   | 0.034083   |   0.0 |  0.05
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.11144    | 0.11144    | 0.11144    |   0.0 |  0.17
Other   |            | 0.01217    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      272092.0 ave      272092 max      272092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272092
Ave neighs/atom = 136.04600
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 = 313.325213237846, Press = 9.05397800058701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13456.035   -13456.035   -13537.717   -13537.717    316.11552    316.11552    31315.405    31315.405    727.23492    727.23492 
   12000   -13459.711   -13459.711    -13538.68    -13538.68    305.61553    305.61553    31347.827    31347.827   -2322.8992   -2322.8992 
Loop time of 66.9307 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.291 ns/day, 18.592 hours/ns, 14.941 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.751     | 66.751     | 66.751     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033824   | 0.033824   | 0.033824   |   0.0 |  0.05
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.13374    | 0.13374    | 0.13374    |   0.0 |  0.20
Other   |            | 0.01219    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      272092.0 ave      272092 max      272092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272092
Ave neighs/atom = 136.04600
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 = 313.122958677607, Press = -5.07335937297963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13459.711   -13459.711    -13538.68    -13538.68    305.61553    305.61553    31347.827    31347.827   -2322.8992   -2322.8992 
   13000   -13454.618   -13454.618   -13535.894   -13535.894    314.54759    314.54759    31285.027    31285.027    3486.6755    3486.6755 
Loop time of 66.1214 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.307 ns/day, 18.367 hours/ns, 15.124 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.942     | 65.942     | 65.942     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034314   | 0.034314   | 0.034314   |   0.0 |  0.05
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.13281    | 0.13281    | 0.13281    |   0.0 |  0.20
Other   |            | 0.01205    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 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:      272094.0 ave      272094 max      272094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272094
Ave neighs/atom = 136.04700
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 = 313.02147989099, Press = 6.92319290446918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13454.618   -13454.618   -13535.894   -13535.894    314.54759    314.54759    31285.027    31285.027    3486.6755    3486.6755 
   14000    -13457.78    -13457.78   -13538.405   -13538.405    312.02896    312.02896    31352.282    31352.282   -2563.5887   -2563.5887 
Loop time of 65.1606 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.326 ns/day, 18.100 hours/ns, 15.347 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.022     | 65.022     | 65.022     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03437    | 0.03437    | 0.03437    |   0.0 |  0.05
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.092013   | 0.092013   | 0.092013   |   0.0 |  0.14
Other   |            | 0.01207    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      272146.0 ave      272146 max      272146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272146
Ave neighs/atom = 136.07300
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
31323.8224428247

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0