# 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 5.58500038087368*${_u_distance}
variable latticeconst_converted equal 5.58500038087368*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.58500038087368
Lattice spacing in x,y,z = 5.585 5.585 5.585
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.85 55.85 55.85)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000957966 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000
pair_coeff    * * Rb
mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 174208.612265895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 174208.612265895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 174208.612265895 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 = 9.2605
  ghost atom cutoff = 9.2605
  binsize = 4.63025, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2605
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1599.0843   -1599.0843   -1679.9995   -1679.9995       313.15       313.15    174208.61    174208.61    496.11117    496.11117 
    1000   -1495.4079   -1495.4079   -1576.8177   -1576.8177    315.06458    315.06458    182217.31    182217.31    242.03166    242.03166 
Loop time of 4.14358 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.852 ns/day, 1.151 hours/ns, 241.337 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8897     | 3.8897     | 3.8897     |   0.0 | 93.87
Neigh   | 0.066163   | 0.066163   | 0.066163   |   0.0 |  1.60
Comm    | 0.018561   | 0.018561   | 0.018561   |   0.0 |  0.45
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.15976    | 0.15976    | 0.15976    |   0.0 |  3.86
Other   |            | 0.009365   |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2876 ave 2876 max 2876 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:  72404 ave 72404 max 72404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72404
Ave neighs/atom = 36.202
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1495.4079   -1495.4079   -1576.8177   -1576.8177    315.06458    315.06458    182217.31    182217.31    242.03166    242.03166 
    2000   -1514.5669   -1514.5669   -1592.9884   -1592.9884    303.49922    303.49922    182231.73    182231.73    13.037434    13.037434 
Loop time of 4.20026 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.570 ns/day, 1.167 hours/ns, 238.080 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8467     | 3.8467     | 3.8467     |   0.0 | 91.58
Neigh   | 0.064721   | 0.064721   | 0.064721   |   0.0 |  1.54
Comm    | 0.03836    | 0.03836    | 0.03836    |   0.0 |  0.91
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20112    | 0.20112    | 0.20112    |   0.0 |  4.79
Other   |            | 0.04929    |            |       |  1.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2869 ave 2869 max 2869 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:  72532 ave 72532 max 72532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72532
Ave neighs/atom = 36.266
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1514.5669   -1514.5669   -1592.9884   -1592.9884    303.49922    303.49922    182231.73    182231.73    13.037434    13.037434 
    3000    -1511.806    -1511.806   -1591.7602   -1591.7602    309.43076    309.43076    183149.75    183149.75   -72.255028   -72.255028 
Loop time of 4.57238 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.896 ns/day, 1.270 hours/ns, 218.705 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4218     | 4.4218     | 4.4218     |   0.0 | 96.71
Neigh   | 0.021638   | 0.021638   | 0.021638   |   0.0 |  0.47
Comm    | 0.038448   | 0.038448   | 0.038448   |   0.0 |  0.84
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.08085    | 0.08085    | 0.08085    |   0.0 |  1.77
Other   |            | 0.009558   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2868 ave 2868 max 2868 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:  71730 ave 71730 max 71730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71730
Ave neighs/atom = 35.865
Neighbor list builds = 7
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -1511.806    -1511.806   -1591.7602   -1591.7602    309.43076    309.43076    183149.75    183149.75   -72.255028   -72.255028 
    4000   -1511.1476   -1511.1476   -1591.2306   -1591.2306     309.9295     309.9295    183101.92    183101.92   -68.656733   -68.656733 
Loop time of 4.30891 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.051 ns/day, 1.197 hours/ns, 232.077 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.1164     | 4.1164     | 4.1164     |   0.0 | 95.53
Neigh   | 0.044861   | 0.044861   | 0.044861   |   0.0 |  1.04
Comm    | 0.018431   | 0.018431   | 0.018431   |   0.0 |  0.43
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.1198     | 0.1198     | 0.1198     |   0.0 |  2.78
Other   |            | 0.00938    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2876 ave 2876 max 2876 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:  71486 ave 71486 max 71486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71486
Ave neighs/atom = 35.743
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1511.1476   -1511.1476   -1591.2306   -1591.2306     309.9295     309.9295    183101.92    183101.92   -68.656733   -68.656733 
    5000   -1507.6974   -1507.6974   -1590.8581   -1590.8581    321.84039    321.84039    182461.22    182461.22    55.433136    55.433136 
Loop time of 4.19289 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.606 ns/day, 1.165 hours/ns, 238.499 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9221     | 3.9221     | 3.9221     |   0.0 | 93.54
Neigh   | 0.021316   | 0.021316   | 0.021316   |   0.0 |  0.51
Comm    | 0.038494   | 0.038494   | 0.038494   |   0.0 |  0.92
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18152    | 0.18152    | 0.18152    |   0.0 |  4.33
Other   |            | 0.02945    |            |       |  0.70

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2885 ave 2885 max 2885 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:  71928 ave 71928 max 71928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71928
Ave neighs/atom = 35.964
Neighbor list builds = 7
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 = 315.493736905584, Press = 28.2659202972035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1507.6974   -1507.6974   -1590.8581   -1590.8581    321.84039    321.84039    182461.22    182461.22    55.433136    55.433136 
    6000   -1510.6342   -1510.6342   -1591.2899   -1591.2899    312.14569    312.14569    182246.78    182246.78    68.754109    68.754109 
Loop time of 4.24729 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.342 ns/day, 1.180 hours/ns, 235.444 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9059     | 3.9059     | 3.9059     |   0.0 | 91.96
Neigh   | 0.040981   | 0.040981   | 0.040981   |   0.0 |  0.96
Comm    | 0.068455   | 0.068455   | 0.068455   |   0.0 |  1.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18255    | 0.18255    | 0.18255    |   0.0 |  4.30
Other   |            | 0.04938    |            |       |  1.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2875 ave 2875 max 2875 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:  72136 ave 72136 max 72136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72136
Ave neighs/atom = 36.068
Neighbor list builds = 7
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 = 313.706671948969, Press = 7.46595025416415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1510.6342   -1510.6342   -1591.2899   -1591.2899    312.14569    312.14569    182246.78    182246.78    68.754109    68.754109 
    7000   -1508.1544   -1508.1544   -1587.5667   -1587.5667    307.33383    307.33383    182767.52    182767.52    35.584591    35.584591 
Loop time of 4.33878 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.913 ns/day, 1.205 hours/ns, 230.480 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0466     | 4.0466     | 4.0466     |   0.0 | 93.27
Neigh   | 0.051017   | 0.051017   | 0.051017   |   0.0 |  1.18
Comm    | 0.058486   | 0.058486   | 0.058486   |   0.0 |  1.35
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.15311    | 0.15311    | 0.15311    |   0.0 |  3.53
Other   |            | 0.02957    |            |       |  0.68

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2842 ave 2842 max 2842 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:  71842 ave 71842 max 71842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71842
Ave neighs/atom = 35.921
Neighbor list builds = 7
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 = 313.479794289739, Press = 1.1826396333318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1508.1544   -1508.1544   -1587.5667   -1587.5667    307.33383    307.33383    182767.52    182767.52    35.584591    35.584591 
    8000   -1511.6009   -1511.6009   -1591.6618   -1591.6618    309.84367    309.84367    182251.27    182251.27    95.151582    95.151582 
Loop time of 4.46192 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.364 ns/day, 1.239 hours/ns, 224.119 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0978     | 4.0978     | 4.0978     |   0.0 | 91.84
Neigh   | 0.062249   | 0.062249   | 0.062249   |   0.0 |  1.40
Comm    | 0.04848    | 0.04848    | 0.04848    |   0.0 |  1.09
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20375    | 0.20375    | 0.20375    |   0.0 |  4.57
Other   |            | 0.04959    |            |       |  1.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2891 ave 2891 max 2891 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:  71608 ave 71608 max 71608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71608
Ave neighs/atom = 35.804
Neighbor list builds = 7
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 = 313.839399017325, Press = -0.214013720534964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1511.6009   -1511.6009   -1591.6618   -1591.6618    309.84367    309.84367    182251.27    182251.27    95.151582    95.151582 
    9000   -1512.4501   -1512.4501   -1593.8791   -1593.8791    315.13878    315.13878    181625.31    181625.31    154.22923    154.22923 
Loop time of 4.35083 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.858 ns/day, 1.209 hours/ns, 229.841 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0658     | 4.0658     | 4.0658     |   0.0 | 93.45
Neigh   | 0.043119   | 0.043119   | 0.043119   |   0.0 |  0.99
Comm    | 0.038695   | 0.038695   | 0.038695   |   0.0 |  0.89
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.1936     | 0.1936     | 0.1936     |   0.0 |  4.45
Other   |            | 0.009556   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2884 ave 2884 max 2884 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:  72356 ave 72356 max 72356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72356
Ave neighs/atom = 36.178
Neighbor list builds = 7
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 = 312.950687635273, Press = 2.37130455065194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1512.4501   -1512.4501   -1593.8791   -1593.8791    315.13878    315.13878    181625.31    181625.31    154.22923    154.22923 
   10000   -1509.9323   -1509.9323   -1589.2349   -1589.2349    306.90938    306.90938     182581.4     182581.4    21.390058    21.390058 
Loop time of 4.74319 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.216 ns/day, 1.318 hours/ns, 210.829 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3786     | 4.3786     | 4.3786     |   0.0 | 92.31
Neigh   | 0.043632   | 0.043632   | 0.043632   |   0.0 |  0.92
Comm    | 0.058498   | 0.058498   | 0.058498   |   0.0 |  1.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2529     | 0.2529     | 0.2529     |   0.0 |  5.33
Other   |            | 0.009493   |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2875 ave 2875 max 2875 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:  72216 ave 72216 max 72216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72216
Ave neighs/atom = 36.108
Neighbor list builds = 8
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 = 313.091350683228, Press = 2.27268185939906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1509.9323   -1509.9323   -1589.2349   -1589.2349    306.90938    306.90938     182581.4     182581.4    21.390058    21.390058 
   11000   -1510.0058   -1510.0058   -1593.3065   -1593.3065    322.38212    322.38212    183115.47    183115.47   -66.159663   -66.159663 
Loop time of 4.1529 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.805 ns/day, 1.154 hours/ns, 240.796 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.846      | 3.846      | 3.846      |   0.0 | 92.61
Neigh   | 0.042326   | 0.042326   | 0.042326   |   0.0 |  1.02
Comm    | 0.018176   | 0.018176   | 0.018176   |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21703    | 0.21703    | 0.21703    |   0.0 |  5.23
Other   |            | 0.02931    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2875 ave 2875 max 2875 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:  71900 ave 71900 max 71900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71900
Ave neighs/atom = 35.95
Neighbor list builds = 7
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 = 313.155934614544, Press = 0.936789552284958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1510.0058   -1510.0058   -1593.3065   -1593.3065    322.38212    322.38212    183115.47    183115.47   -66.159663   -66.159663 
   12000   -1506.9559   -1506.9559   -1590.2785   -1590.2785    322.46698    322.46698    183121.08    183121.08   -30.237233   -30.237233 
Loop time of 3.68884 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.422 ns/day, 1.025 hours/ns, 271.088 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3971     | 3.3971     | 3.3971     |   0.0 | 92.09
Neigh   | 0.040854   | 0.040854   | 0.040854   |   0.0 |  1.11
Comm    | 0.058198   | 0.058198   | 0.058198   |   0.0 |  1.58
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16321    | 0.16321    | 0.16321    |   0.0 |  4.42
Other   |            | 0.02943    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2893 ave 2893 max 2893 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:  71512 ave 71512 max 71512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71512
Ave neighs/atom = 35.756
Neighbor list builds = 7
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
182817.135844765

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0