# 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 5.487757369875908*${_u_distance}
variable latticeconst_converted equal 5.487757369875908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.48775736987591
Lattice spacing in x,y,z = 5.48776 5.48776 5.48776
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.8776 54.8776 54.8776)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000248194 secs

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

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Rb
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
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 165266.452534163    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 165266.452534163/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 165266.452534163/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 165266.452534163/(1*1*${_u_distance})
variable      V0_metal equal 165266.452534163/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 165266.452534163*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 165266.452534163 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 10.0742
  ghost atom cutoff = 10.0742
  binsize = 5.0371, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1605.2454   -1605.2454   -1691.3284   -1691.3284       333.15       333.15    165266.45    165266.45     556.3555     556.3555 
    1000    -1506.309    -1506.309   -1592.0283   -1592.0283    331.74266    331.74266    169474.42    169474.42    345.21333    345.21333 
Loop time of 4.54498 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.010 ns/day, 1.262 hours/ns, 220.023 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3603     | 4.3603     | 4.3603     |   0.0 | 95.94
Neigh   | 0.033958   | 0.033958   | 0.033958   |   0.0 |  0.75
Comm    | 0.018126   | 0.018126   | 0.018126   |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.12307    | 0.12307    | 0.12307    |   0.0 |  2.71
Other   |            | 0.009482   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57668 ave 57668 max 57668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57668
Ave neighs/atom = 28.834
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -1506.309    -1506.309   -1592.0283   -1592.0283    331.74266    331.74266    169474.42    169474.42    345.21333    345.21333 
    2000   -1515.9242   -1515.9242   -1600.5918   -1600.5918    327.67251    327.67251    169461.16    169461.16    84.068811    84.068811 
Loop time of 4.76488 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.133 ns/day, 1.324 hours/ns, 209.869 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6219     | 4.6219     | 4.6219     |   0.0 | 97.00
Neigh   | 0.011311   | 0.011311   | 0.011311   |   0.0 |  0.24
Comm    | 0.018273   | 0.018273   | 0.018273   |   0.0 |  0.38
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.10378    | 0.10378    | 0.10378    |   0.0 |  2.18
Other   |            | 0.009526   |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57772 ave 57772 max 57772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57772
Ave neighs/atom = 28.886
Neighbor list builds = 6
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1515.9242   -1515.9242   -1600.5918   -1600.5918    327.67251    327.67251    169461.16    169461.16    84.068811    84.068811 
    3000   -1510.6333   -1510.6333   -1596.4407   -1596.4407    332.08364    332.08364    169769.97    169769.97    16.829352    16.829352 
Loop time of 4.72203 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.297 ns/day, 1.312 hours/ns, 211.773 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4771     | 4.4771     | 4.4771     |   0.0 | 94.81
Neigh   | 0.032585   | 0.032585   | 0.032585   |   0.0 |  0.69
Comm    | 0.018406   | 0.018406   | 0.018406   |   0.0 |  0.39
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16426    | 0.16426    | 0.16426    |   0.0 |  3.48
Other   |            | 0.02965    |            |       |  0.63

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57762 ave 57762 max 57762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57762
Ave neighs/atom = 28.881
Neighbor list builds = 6
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1510.6333   -1510.6333   -1596.4407   -1596.4407    332.08364    332.08364    169769.97    169769.97    16.829352    16.829352 
    4000   -1516.3046   -1516.3046   -1603.1518   -1603.1518    336.10774    336.10774    169614.99    169614.99    -66.34712    -66.34712 
Loop time of 5.84765 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.775 ns/day, 1.624 hours/ns, 171.009 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5624     | 5.5624     | 5.5624     |   0.0 | 95.12
Neigh   | 0.053367   | 0.053367   | 0.053367   |   0.0 |  0.91
Comm    | 0.038535   | 0.038535   | 0.038535   |   0.0 |  0.66
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.14355    | 0.14355    | 0.14355    |   0.0 |  2.45
Other   |            | 0.04972    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57774 ave 57774 max 57774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57774
Ave neighs/atom = 28.887
Neighbor list builds = 6
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) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1516.3046   -1516.3046   -1603.1518   -1603.1518    336.10774    336.10774    169614.99    169614.99    -66.34712    -66.34712 
    5000   -1515.5387   -1515.5387   -1603.4714   -1603.4714    340.30878    340.30878    169705.22    169705.22    -145.5283    -145.5283 
Loop time of 5.57271 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.504 ns/day, 1.548 hours/ns, 179.446 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3483     | 5.3483     | 5.3483     |   0.0 | 95.97
Neigh   | 0.013537   | 0.013537   | 0.013537   |   0.0 |  0.24
Comm    | 0.078197   | 0.078197   | 0.078197   |   0.0 |  1.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12297    | 0.12297    | 0.12297    |   0.0 |  2.21
Other   |            | 0.009645   |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57797 ave 57797 max 57797 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57797
Ave neighs/atom = 28.8985
Neighbor list builds = 6
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 = 327.72665675752, Press = 23.821480492214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1515.5387   -1515.5387   -1603.4714   -1603.4714    340.30878    340.30878    169705.22    169705.22    -145.5283    -145.5283 
    6000    -1513.815    -1513.815   -1599.0793   -1599.0793    329.98145    329.98145    169842.43    169842.43   -129.29794   -129.29794 
Loop time of 4.7104 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.342 ns/day, 1.308 hours/ns, 212.296 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3799     | 4.3799     | 4.3799     |   0.0 | 92.98
Neigh   | 0.035615   | 0.035615   | 0.035615   |   0.0 |  0.76
Comm    | 0.018609   | 0.018609   | 0.018609   |   0.0 |  0.40
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.26647    | 0.26647    | 0.26647    |   0.0 |  5.66
Other   |            | 0.009758   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57751 ave 57751 max 57751 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57751
Ave neighs/atom = 28.8755
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 = 333.7887212354, Press = 2.62451417409395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -1513.815    -1513.815   -1599.0793   -1599.0793    329.98145    329.98145    169842.43    169842.43   -129.29794   -129.29794 
    7000   -1511.8617   -1511.8617   -1600.5861   -1600.5861    343.37253    343.37253    169864.53    169864.53   -159.36934   -159.36934 
Loop time of 5.37158 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.085 ns/day, 1.492 hours/ns, 186.165 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1021     | 5.1021     | 5.1021     |   0.0 | 94.98
Neigh   | 0.015756   | 0.015756   | 0.015756   |   0.0 |  0.29
Comm    | 0.038311   | 0.038311   | 0.038311   |   0.0 |  0.71
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20578    | 0.20578    | 0.20578    |   0.0 |  3.83
Other   |            | 0.009587   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57800 ave 57800 max 57800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57800
Ave neighs/atom = 28.9
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 = 333.021941047185, Press = 4.42878631848948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1511.8617   -1511.8617   -1600.5861   -1600.5861    343.37253    343.37253    169864.53    169864.53   -159.36934   -159.36934 
    8000   -1518.2246   -1518.2246   -1603.0863   -1603.0863    328.42332    328.42332    169192.06    169192.06     200.3994     200.3994 
Loop time of 5.13892 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.813 ns/day, 1.427 hours/ns, 194.594 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9111     | 4.9111     | 4.9111     |   0.0 | 95.57
Neigh   | 0.034507   | 0.034507   | 0.034507   |   0.0 |  0.67
Comm    | 0.019046   | 0.019046   | 0.019046   |   0.0 |  0.37
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12641    | 0.12641    | 0.12641    |   0.0 |  2.46
Other   |            | 0.04784    |            |       |  0.93

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57805 ave 57805 max 57805 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57805
Ave neighs/atom = 28.9025
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 = 332.691031257126, Press = 5.3041118294461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1518.2246   -1518.2246   -1603.0863   -1603.0863    328.42332    328.42332    169192.06    169192.06     200.3994     200.3994 
    9000   -1513.1362   -1513.1362   -1599.7639   -1599.7639    335.25819    335.25819    169489.71    169489.71    91.751939    91.751939 
Loop time of 5.17316 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.702 ns/day, 1.437 hours/ns, 193.306 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9477     | 4.9477     | 4.9477     |   0.0 | 95.64
Neigh   | 0.012514   | 0.012514   | 0.012514   |   0.0 |  0.24
Comm    | 0.018297   | 0.018297   | 0.018297   |   0.0 |  0.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16486    | 0.16486    | 0.16486    |   0.0 |  3.19
Other   |            | 0.02977    |            |       |  0.58

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57770 ave 57770 max 57770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57770
Ave neighs/atom = 28.885
Neighbor list builds = 6
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 = 332.309647252911, Press = 1.1454347020304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1513.1362   -1513.1362   -1599.7639   -1599.7639    335.25819    335.25819    169489.71    169489.71    91.751939    91.751939 
   10000   -1516.1756   -1516.1756   -1601.9205   -1601.9205    331.84142    331.84142    169509.79    169509.79    23.445641    23.445641 
Loop time of 5.36278 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.111 ns/day, 1.490 hours/ns, 186.471 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0754     | 5.0754     | 5.0754     |   0.0 | 94.64
Neigh   | 0.072885   | 0.072885   | 0.072885   |   0.0 |  1.36
Comm    | 0.038348   | 0.038348   | 0.038348   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16644    | 0.16644    | 0.16644    |   0.0 |  3.10
Other   |            | 0.009692   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57777 ave 57777 max 57777 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57777
Ave neighs/atom = 28.8885
Neighbor list builds = 6
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 = 332.384509003735, Press = 0.412009866184132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1516.1756   -1516.1756   -1601.9205   -1601.9205    331.84142    331.84142    169509.79    169509.79    23.445641    23.445641 
   11000   -1516.2803   -1516.2803   -1600.7731   -1600.7731    326.99589    326.99589    169322.13    169322.13    152.50584    152.50584 
Loop time of 5.05171 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.103 ns/day, 1.403 hours/ns, 197.953 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8634     | 4.8634     | 4.8634     |   0.0 | 96.27
Neigh   | 0.034504   | 0.034504   | 0.034504   |   0.0 |  0.68
Comm    | 0.018366   | 0.018366   | 0.018366   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12595    | 0.12595    | 0.12595    |   0.0 |  2.49
Other   |            | 0.009427   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57797 ave 57797 max 57797 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57797
Ave neighs/atom = 28.8985
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 = 332.549383593749, Press = 0.409331468716763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1516.2803   -1516.2803   -1600.7731   -1600.7731    326.99589    326.99589    169322.13    169322.13    152.50584    152.50584 
   12000   -1515.4908   -1515.4908   -1602.7415   -1602.7415    337.66915    337.66915    168938.09    168938.09    374.20749    374.20749 
Loop time of 5.87695 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.701 ns/day, 1.632 hours/ns, 170.156 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7132     | 5.7132     | 5.7132     |   0.0 | 97.21
Neigh   | 0.015706   | 0.015706   | 0.015706   |   0.0 |  0.27
Comm    | 0.038437   | 0.038437   | 0.038437   |   0.0 |  0.65
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.09982    | 0.09982    | 0.09982    |   0.0 |  1.70
Other   |            | 0.009742   |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57796 ave 57796 max 57796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57796
Ave neighs/atom = 28.898
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 = 332.518682324356, Press = -0.810000538734895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1515.4908   -1515.4908   -1602.7415   -1602.7415    337.66915    337.66915    168938.09    168938.09    374.20749    374.20749 
   13000   -1513.9819   -1513.9819    -1599.665    -1599.665    331.60242    331.60242    169399.93    169399.93    162.65375    162.65375 
Loop time of 4.87442 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.725 ns/day, 1.354 hours/ns, 205.153 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7044     | 4.7044     | 4.7044     |   0.0 | 96.51
Neigh   | 0.014693   | 0.014693   | 0.014693   |   0.0 |  0.30
Comm    | 0.018391   | 0.018391   | 0.018391   |   0.0 |  0.38
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12724    | 0.12724    | 0.12724    |   0.0 |  2.61
Other   |            | 0.009635   |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57727 ave 57727 max 57727 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57727
Ave neighs/atom = 28.8635
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 = 332.608951449967, Press = -1.72350388562011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1513.9819   -1513.9819    -1599.665    -1599.665    331.60242    331.60242    169399.93    169399.93    162.65375    162.65375 
   14000   -1513.0599   -1513.0599   -1599.9008   -1599.9008    336.08329    336.08329    169655.39    169655.39   -12.876502   -12.876502 
Loop time of 4.95333 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.443 ns/day, 1.376 hours/ns, 201.884 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7059     | 4.7059     | 4.7059     |   0.0 | 95.01
Neigh   | 0.033122   | 0.033122   | 0.033122   |   0.0 |  0.67
Comm    | 0.018332   | 0.018332   | 0.018332   |   0.0 |  0.37
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18639    | 0.18639    | 0.18639    |   0.0 |  3.76
Other   |            | 0.009525   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57757 ave 57757 max 57757 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57757
Ave neighs/atom = 28.8785
Neighbor list builds = 6
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 = 332.790712142119, Press = -0.964787590034949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.447 | 3.447 | 3.447 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1513.0599   -1513.0599   -1599.9008   -1599.9008    336.08329    336.08329    169655.39    169655.39   -12.876502   -12.876502 
   15000   -1512.1659   -1512.1659   -1597.8873   -1597.8873    331.75092    331.75092    169550.95    169550.95    92.430954    92.430954 
Loop time of 5.0814 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.003 ns/day, 1.411 hours/ns, 196.796 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8739     | 4.8739     | 4.8739     |   0.0 | 95.92
Neigh   | 0.012634   | 0.012634   | 0.012634   |   0.0 |  0.25
Comm    | 0.038509   | 0.038509   | 0.038509   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12658    | 0.12658    | 0.12658    |   0.0 |  2.49
Other   |            | 0.02976    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    57761 ave 57761 max 57761 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57761
Ave neighs/atom = 28.8805
Neighbor list builds = 6
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
169608.64601379

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0