# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.150153368711472*${_u_distance}
variable latticeconst_converted equal 3.150153368711472*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15015336871147
Lattice spacing in x,y,z = 3.15015 3.15015 3.15015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5015 31.5015 31.5015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0118542 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005
pair_coeff    * * Mo
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 31260.4406254048    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31260.4406254048/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31260.4406254048/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31260.4406254048/(1*1*${_u_distance})
variable      V0_metal equal 31260.4406254048/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31260.4406254048*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31260.4406254048 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 8.10022
  ghost atom cutoff = 8.10022
  binsize = 4.05011, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.10022
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13554.596   -13554.596   -13620.008   -13620.008       253.15       253.15    31260.441    31260.441     2234.975     2234.975 
    1000   -13489.127   -13489.127    -13553.89    -13553.89    250.63765    250.63765    31360.004    31360.004   -38.771077   -38.771077 
Loop time of 11.4217 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.565 ns/day, 3.173 hours/ns, 87.553 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.074     | 11.074     | 11.074     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09196    | 0.09196    | 0.09196    |   0.0 |  0.81
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2438     | 0.2438     | 0.2438     |   0.0 |  2.13
Other   |            | 0.01196    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13489.127   -13489.127    -13553.89    -13553.89    250.63765    250.63765    31360.004    31360.004   -38.771077   -38.771077 
    2000   -13487.047   -13487.047   -13552.836   -13552.836    254.60847    254.60847    31382.631    31382.631   -1872.4375   -1872.4375 
Loop time of 12.6035 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.855 ns/day, 3.501 hours/ns, 79.343 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.216     | 12.216     | 12.216     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072164   | 0.072164   | 0.072164   |   0.0 |  0.57
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.28437    | 0.28437    | 0.28437    |   0.0 |  2.26
Other   |            | 0.03129    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276790 ave 276790 max 276790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276790
Ave neighs/atom = 138.395
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13487.047   -13487.047   -13552.836   -13552.836    254.60847    254.60847    31382.631    31382.631   -1872.4375   -1872.4375 
    3000   -13490.258   -13490.258   -13555.419   -13555.419     252.1812     252.1812    31374.999    31374.999   -1455.4262   -1455.4262 
Loop time of 12.4944 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.915 ns/day, 3.471 hours/ns, 80.036 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.227     | 12.227     | 12.227     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09224    | 0.09224    | 0.09224    |   0.0 |  0.74
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.14455    | 0.14455    | 0.14455    |   0.0 |  1.16
Other   |            | 0.03042    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276706 ave 276706 max 276706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276706
Ave neighs/atom = 138.353
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13490.258   -13490.258   -13555.419   -13555.419     252.1812     252.1812    31374.999    31374.999   -1455.4262   -1455.4262 
    4000   -13487.128   -13487.128   -13552.491   -13552.491    252.96329    252.96329    31344.465    31344.465    1395.3378    1395.3378 
Loop time of 14.7824 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.845 ns/day, 4.106 hours/ns, 67.648 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.412     | 14.412     | 14.412     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072618   | 0.072618   | 0.072618   |   0.0 |  0.49
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.28535    | 0.28535    | 0.28535    |   0.0 |  1.93
Other   |            | 0.01226    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276870 ave 276870 max 276870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276870
Ave neighs/atom = 138.435
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13487.128   -13487.128   -13552.491   -13552.491    252.96329    252.96329    31344.465    31344.465    1395.3378    1395.3378 
    5000    -13489.83    -13489.83   -13554.791   -13554.791    251.40554    251.40554    31392.426    31392.426   -2993.6734   -2993.6734 
Loop time of 14.4771 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.968 ns/day, 4.021 hours/ns, 69.074 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.137     | 14.137     | 14.137     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16258    | 0.16258    | 0.16258    |   0.0 |  1.12
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14545    | 0.14545    | 0.14545    |   0.0 |  1.00
Other   |            | 0.0323     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277068 ave 277068 max 277068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277068
Ave neighs/atom = 138.534
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 = 253.661245453926, Press = 172.632026150691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13489.83    -13489.83   -13554.791   -13554.791    251.40554    251.40554    31392.426    31392.426   -2993.6734   -2993.6734 
    6000   -13487.565   -13487.565   -13557.016   -13557.016    268.78319    268.78319    31375.056    31375.056   -1519.6776   -1519.6776 
Loop time of 15.4777 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.582 ns/day, 4.299 hours/ns, 64.609 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.143     | 15.143     | 15.143     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05265    | 0.05265    | 0.05265    |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22975    | 0.22975    | 0.22975    |   0.0 |  1.48
Other   |            | 0.05227    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276470 ave 276470 max 276470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276470
Ave neighs/atom = 138.235
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 = 252.603228545057, Press = -89.7706154805807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13487.565   -13487.565   -13557.016   -13557.016    268.78319    268.78319    31375.056    31375.056   -1519.6776   -1519.6776 
    7000   -13488.581   -13488.581   -13554.548   -13554.548    255.29995    255.29995    31346.471    31346.471    1114.3748    1114.3748 
Loop time of 14.4047 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.998 ns/day, 4.001 hours/ns, 69.422 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.162     | 14.162     | 14.162     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062452   | 0.062452   | 0.062452   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.168      | 0.168      | 0.168      |   0.0 |  1.17
Other   |            | 0.01212    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276588 ave 276588 max 276588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276588
Ave neighs/atom = 138.294
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 = 253.161583360256, Press = 8.06476014037778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13488.581   -13488.581   -13554.548   -13554.548    255.29995    255.29995    31346.471    31346.471    1114.3748    1114.3748 
    8000   -13489.603   -13489.603     -13558.7     -13558.7    267.41233    267.41233    31381.093    31381.093   -2136.5574   -2136.5574 
Loop time of 14.6527 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.897 ns/day, 4.070 hours/ns, 68.247 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.162     | 14.162     | 14.162     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062344   | 0.062344   | 0.062344   |   0.0 |  0.43
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38604    | 0.38604    | 0.38604    |   0.0 |  2.63
Other   |            | 0.04223    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277036 ave 277036 max 277036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277036
Ave neighs/atom = 138.518
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 = 253.052190841503, Press = -12.0725594418025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13489.603   -13489.603     -13558.7     -13558.7    267.41233    267.41233    31381.093    31381.093   -2136.5574   -2136.5574 
    9000   -13486.232   -13486.232    -13549.58    -13549.58    245.16329    245.16329     31322.17     31322.17    3384.7966    3384.7966 
Loop time of 14.5724 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.929 ns/day, 4.048 hours/ns, 68.623 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.148     | 14.148     | 14.148     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07258    | 0.07258    | 0.07258    |   0.0 |  0.50
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29963    | 0.29963    | 0.29963    |   0.0 |  2.06
Other   |            | 0.0524     |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276158 ave 276158 max 276158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276158
Ave neighs/atom = 138.079
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 = 253.545688808895, Press = -10.2024125308655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13486.232   -13486.232    -13549.58    -13549.58    245.16329    245.16329     31322.17     31322.17    3384.7966    3384.7966 
   10000   -13490.363   -13490.363   -13551.132   -13551.132    235.18014    235.18014    31349.477    31349.477    947.67483    947.67483 
Loop time of 15.2384 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.670 ns/day, 4.233 hours/ns, 65.624 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.833     | 14.833     | 14.833     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16439    | 0.16439    | 0.16439    |   0.0 |  1.08
Output  | 0.020074   | 0.020074   | 0.020074   |   0.0 |  0.13
Modify  | 0.2091     | 0.2091     | 0.2091     |   0.0 |  1.37
Other   |            | 0.0123     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277884 ave 277884 max 277884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277884
Ave neighs/atom = 138.942
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 = 253.83637034462, Press = 8.74784630947184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13490.363   -13490.363   -13551.132   -13551.132    235.18014    235.18014    31349.477    31349.477    947.67483    947.67483 
   11000    -13488.79    -13488.79   -13554.599   -13554.599    254.68486    254.68486    31384.653    31384.653    -2297.618    -2297.618 
Loop time of 15.8934 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.436 ns/day, 4.415 hours/ns, 62.919 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.461     | 15.461     | 15.461     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13271    | 0.13271    | 0.13271    |   0.0 |  0.84
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.28714    | 0.28714    | 0.28714    |   0.0 |  1.81
Other   |            | 0.01209    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277186 ave 277186 max 277186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277186
Ave neighs/atom = 138.593
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 = 253.69440218023, Press = -6.74317424453177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13488.79    -13488.79   -13554.599   -13554.599    254.68486    254.68486    31384.653    31384.653    -2297.618    -2297.618 
   12000   -13488.423   -13488.423   -13556.623   -13556.623    263.94116    263.94116    31344.772    31344.772    1059.3739    1059.3739 
Loop time of 16.6804 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.180 ns/day, 4.633 hours/ns, 59.951 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.19      | 16.19      | 16.19      |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13247    | 0.13247    | 0.13247    |   0.0 |  0.79
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28611    | 0.28611    | 0.28611    |   0.0 |  1.72
Other   |            | 0.07207    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276638 ave 276638 max 276638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276638
Ave neighs/atom = 138.319
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 = 253.491773928543, Press = -3.13146873386269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13488.423   -13488.423   -13556.623   -13556.623    263.94116    263.94116    31344.772    31344.772    1059.3739    1059.3739 
   13000   -13490.073   -13490.073   -13554.688   -13554.688    250.06758    250.06758    31391.884    31391.884   -2894.0738   -2894.0738 
Loop time of 16.7895 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.146 ns/day, 4.664 hours/ns, 59.561 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.438     | 16.438     | 16.438     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13307    | 0.13307    | 0.13307    |   0.0 |  0.79
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20665    | 0.20665    | 0.20665    |   0.0 |  1.23
Other   |            | 0.01216    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276826 ave 276826 max 276826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276826
Ave neighs/atom = 138.413
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 = 253.613598457271, Press = 1.17907877509418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13490.073   -13490.073   -13554.688   -13554.688    250.06758    250.06758    31391.884    31391.884   -2894.0738   -2894.0738 
   14000   -13489.048   -13489.048   -13553.908   -13553.908    251.01568    251.01568    31354.939    31354.939    342.96526    342.96526 
Loop time of 16.7015 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.173 ns/day, 4.639 hours/ns, 59.875 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.33      | 16.33      | 16.33      |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092653   | 0.092653   | 0.092653   |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24709    | 0.24709    | 0.24709    |   0.0 |  1.48
Other   |            | 0.03208    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276508 ave 276508 max 276508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276508
Ave neighs/atom = 138.254
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 = 253.558627437229, Press = -9.66230364635409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13489.048   -13489.048   -13553.908   -13553.908    251.01568    251.01568    31354.939    31354.939    342.96526    342.96526 
   15000   -13488.329   -13488.329   -13552.964   -13552.964    250.14419    250.14419    31325.329    31325.329    2890.7219    2890.7219 
Loop time of 16.743 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.160 ns/day, 4.651 hours/ns, 59.727 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.391     | 16.391     | 16.391     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093016   | 0.093016   | 0.093016   |   0.0 |  0.56
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24685    | 0.24685    | 0.24685    |   0.0 |  1.47
Other   |            | 0.01206    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276904 ave 276904 max 276904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276904
Ave neighs/atom = 138.452
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 = 253.496759613948, Press = 1.48928813444817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13488.329   -13488.329   -13552.964   -13552.964    250.14419    250.14419    31325.329    31325.329    2890.7219    2890.7219 
   16000    -13492.36    -13492.36   -13554.633   -13554.633    241.00111    241.00111    31362.042    31362.042   -354.67957   -354.67957 
Loop time of 16.7871 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.147 ns/day, 4.663 hours/ns, 59.570 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.496     | 16.496     | 16.496     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072843   | 0.072843   | 0.072843   |   0.0 |  0.43
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18653    | 0.18653    | 0.18653    |   0.0 |  1.11
Other   |            | 0.03209    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277548 ave 277548 max 277548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277548
Ave neighs/atom = 138.774
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31359.2694305232

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0