# 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 = 0.000289917 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -1620.7489   -1620.7489   -1691.3284   -1691.3284       273.15       273.15    165266.45    165266.45    456.15657    456.15657 
    1000   -1541.1687   -1541.1687   -1611.3815   -1611.3815    271.73087    271.73087    168416.76    168416.76    405.80122    405.80122 
Loop time of 5.78225 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.942 ns/day, 1.606 hours/ns, 172.943 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    | 5.5521     | 5.5521     | 5.5521     |   0.0 | 96.02
Neigh   | 0.023245   | 0.023245   | 0.023245   |   0.0 |  0.40
Comm    | 0.018325   | 0.018325   | 0.018325   |   0.0 |  0.32
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.139      | 0.139      | 0.139      |   0.0 |  2.40
Other   |            | 0.04953    |            |       |  0.86

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:    57866 ave 57866 max 57866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57866
Ave neighs/atom = 28.933
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) = 3.443 | 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 
    1000   -1541.1687   -1541.1687   -1611.3815   -1611.3815    271.73087    271.73087    168416.76    168416.76    405.80122    405.80122 
    2000   -1547.6222   -1547.6222   -1618.6591   -1618.6591    274.92002    274.92002    168888.36    168888.36   -118.71288   -118.71288 
Loop time of 5.22509 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.536 ns/day, 1.451 hours/ns, 191.384 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0429     | 5.0429     | 5.0429     |   0.0 | 96.51
Neigh   | 0.010858   | 0.010858   | 0.010858   |   0.0 |  0.21
Comm    | 0.018334   | 0.018334   | 0.018334   |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14357    | 0.14357    | 0.14357    |   0.0 |  2.75
Other   |            | 0.009437   |            |       |  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:    57913 ave 57913 max 57913 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57913
Ave neighs/atom = 28.9565
Neighbor list builds = 5
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) = 3.443 | 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 
    2000   -1547.6222   -1547.6222   -1618.6591   -1618.6591    274.92002    274.92002    168888.36    168888.36   -118.71288   -118.71288 
    3000    -1542.604    -1542.604   -1614.6391   -1614.6391    278.78357    278.78357    168861.95    168861.95    10.319644    10.319644 
Loop time of 5.22873 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.524 ns/day, 1.452 hours/ns, 191.251 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0465     | 5.0465     | 5.0465     |   0.0 | 96.51
Neigh   | 0.011437   | 0.011437   | 0.011437   |   0.0 |  0.22
Comm    | 0.038245   | 0.038245   | 0.038245   |   0.0 |  0.73
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12296    | 0.12296    | 0.12296    |   0.0 |  2.35
Other   |            | 0.009588   |            |       |  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:    57888 ave 57888 max 57888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57888
Ave neighs/atom = 28.944
Neighbor list builds = 5
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) = 3.443 | 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 
    3000    -1542.604    -1542.604   -1614.6391   -1614.6391    278.78357    278.78357    168861.95    168861.95    10.319644    10.319644 
    4000   -1550.8899   -1550.8899   -1620.8994   -1620.8994    270.94375    270.94375    168492.53    168492.53    71.188951    71.188951 
Loop time of 4.51025 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.156 ns/day, 1.253 hours/ns, 221.717 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3471     | 4.3471     | 4.3471     |   0.0 | 96.38
Neigh   | 0.011051   | 0.011051   | 0.011051   |   0.0 |  0.25
Comm    | 0.038325   | 0.038325   | 0.038325   |   0.0 |  0.85
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.1042     | 0.1042     | 0.1042     |   0.0 |  2.31
Other   |            | 0.009542   |            |       |  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:    57916 ave 57916 max 57916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57916
Ave neighs/atom = 28.958
Neighbor list builds = 5
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) = 3.443 | 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 
    4000   -1550.8899   -1550.8899   -1620.8994   -1620.8994    270.94375    270.94375    168492.53    168492.53    71.188951    71.188951 
    5000   -1546.6435   -1546.6435   -1619.7062   -1619.7062    282.76026    282.76026    168916.76    168916.76   -152.88799   -152.88799 
Loop time of 4.00816 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.556 ns/day, 1.113 hours/ns, 249.491 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8641     | 3.8641     | 3.8641     |   0.0 | 96.41
Neigh   | 0.010717   | 0.010717   | 0.010717   |   0.0 |  0.27
Comm    | 0.017975   | 0.017975   | 0.017975   |   0.0 |  0.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10586    | 0.10586    | 0.10586    |   0.0 |  2.64
Other   |            | 0.009465   |            |       |  0.24

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:    57919 ave 57919 max 57919 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57919
Ave neighs/atom = 28.9595
Neighbor list builds = 5
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 = 276.930931041827, Press = -139.792463327951
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -1546.6435   -1546.6435   -1619.7062   -1619.7062    282.76026    282.76026    168916.76    168916.76   -152.88799   -152.88799 
    6000   -1544.8926   -1544.8926    -1616.923    -1616.923    278.76522    278.76522    168634.68    168634.68    82.303625    82.303625 
Loop time of 4.73379 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.252 ns/day, 1.315 hours/ns, 211.247 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5179     | 4.5179     | 4.5179     |   0.0 | 95.44
Neigh   | 0.010482   | 0.010482   | 0.010482   |   0.0 |  0.22
Comm    | 0.048433   | 0.048433   | 0.048433   |   0.0 |  1.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14731    | 0.14731    | 0.14731    |   0.0 |  3.11
Other   |            | 0.009673   |            |       |  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:    57895 ave 57895 max 57895 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57895
Ave neighs/atom = 28.9475
Neighbor list builds = 5
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 = 274.122645119745, Press = -4.636858294694
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -1544.8926   -1544.8926    -1616.923    -1616.923    278.76522    278.76522    168634.68    168634.68    82.303625    82.303625 
    7000   -1547.6562   -1547.6562   -1617.8592   -1617.8592    271.69291    271.69291    168927.94    168927.94   -141.76323   -141.76323 
Loop time of 4.137 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.885 ns/day, 1.149 hours/ns, 241.721 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9692     | 3.9692     | 3.9692     |   0.0 | 95.94
Neigh   | 0.012521   | 0.012521   | 0.012521   |   0.0 |  0.30
Comm    | 0.01834    | 0.01834    | 0.01834    |   0.0 |  0.44
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12739    | 0.12739    | 0.12739    |   0.0 |  3.08
Other   |            | 0.009484   |            |       |  0.23

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:    57916 ave 57916 max 57916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57916
Ave neighs/atom = 28.958
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 = 274.271795632691, Press = -3.97808390975222
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -1547.6562   -1547.6562   -1617.8592   -1617.8592    271.69291    271.69291    168927.94    168927.94   -141.76323   -141.76323 
    8000   -1546.9951   -1546.9951   -1617.8523   -1617.8523    274.22483    274.22483    168507.15    168507.15    147.77009    147.77009 
Loop time of 3.94848 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.882 ns/day, 1.097 hours/ns, 253.262 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8        | 3.8        | 3.8        |   0.0 | 96.24
Neigh   | 0.012734   | 0.012734   | 0.012734   |   0.0 |  0.32
Comm    | 0.038589   | 0.038589   | 0.038589   |   0.0 |  0.98
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.087683   | 0.087683   | 0.087683   |   0.0 |  2.22
Other   |            | 0.009506   |            |       |  0.24

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:    57880 ave 57880 max 57880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57880
Ave neighs/atom = 28.94
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 = 273.84483685343, Press = -5.97783241623407
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -1546.9951   -1546.9951   -1617.8523   -1617.8523    274.22483    274.22483    168507.15    168507.15    147.77009    147.77009 
    9000   -1547.0575   -1547.0575   -1618.4776   -1618.4776    276.40312    276.40312    168669.73    168669.73    25.509163    25.509163 
Loop time of 5.83604 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.805 ns/day, 1.621 hours/ns, 171.349 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5491     | 5.5491     | 5.5491     |   0.0 | 95.08
Neigh   | 0.0329     | 0.0329     | 0.0329     |   0.0 |  0.56
Comm    | 0.088529   | 0.088529   | 0.088529   |   0.0 |  1.52
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.11597    | 0.11597    | 0.11597    |   0.0 |  1.99
Other   |            | 0.04952    |            |       |  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:    57924 ave 57924 max 57924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57924
Ave neighs/atom = 28.962
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 = 273.734152852335, Press = -0.873182804368563
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -1547.0575   -1547.0575   -1618.4776   -1618.4776    276.40312    276.40312    168669.73    168669.73    25.509163    25.509163 
   10000   -1546.5754   -1546.5754   -1616.3051   -1616.3051    269.86113    269.86113    168700.06    168700.06    56.760971    56.760971 
Loop time of 5.01053 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.244 ns/day, 1.392 hours/ns, 199.580 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8714     | 4.8714     | 4.8714     |   0.0 | 97.22
Neigh   | 0.012868   | 0.012868   | 0.012868   |   0.0 |  0.26
Comm    | 0.019192   | 0.019192   | 0.019192   |   0.0 |  0.38
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.097509   | 0.097509   | 0.097509   |   0.0 |  1.95
Other   |            | 0.009543   |            |       |  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:    57896 ave 57896 max 57896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57896
Ave neighs/atom = 28.948
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 = 273.330421929285, Press = -1.4794355454508
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -1546.5754   -1546.5754   -1616.3051   -1616.3051    269.86113    269.86113    168700.06    168700.06    56.760971    56.760971 
   11000   -1545.7043   -1545.7043   -1616.6931   -1616.6931    274.73418    274.73418    168991.64    168991.64   -138.55945   -138.55945 
Loop time of 5.56905 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.514 ns/day, 1.547 hours/ns, 179.564 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1797     | 5.1797     | 5.1797     |   0.0 | 93.01
Neigh   | 0.053958   | 0.053958   | 0.053958   |   0.0 |  0.97
Comm    | 0.058923   | 0.058923   | 0.058923   |   0.0 |  1.06
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.24665    | 0.24665    | 0.24665    |   0.0 |  4.43
Other   |            | 0.02975    |            |       |  0.53

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:    57881 ave 57881 max 57881 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57881
Ave neighs/atom = 28.9405
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 = 273.069964859558, Press = -2.11548751849174
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000   -1545.7043   -1545.7043   -1616.6931   -1616.6931    274.73418    274.73418    168991.64    168991.64   -138.55945   -138.55945 
   12000    -1547.638    -1547.638   -1617.9737   -1617.9737    272.20645    272.20645    168370.06    168370.06    240.35629    240.35629 
Loop time of 5.86943 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.720 ns/day, 1.630 hours/ns, 170.374 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6016     | 5.6016     | 5.6016     |   0.0 | 95.44
Neigh   | 0.010345   | 0.010345   | 0.010345   |   0.0 |  0.18
Comm    | 0.058208   | 0.058208   | 0.058208   |   0.0 |  0.99
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18957    | 0.18957    | 0.18957    |   0.0 |  3.23
Other   |            | 0.009719   |            |       |  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:    57876 ave 57876 max 57876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57876
Ave neighs/atom = 28.938
Neighbor list builds = 5
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 = 273.106053187683, Press = 0.224902636073508
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000    -1547.638    -1547.638   -1617.9737   -1617.9737    272.20645    272.20645    168370.06    168370.06    240.35629    240.35629 
   13000   -1548.0082   -1548.0082   -1619.1806   -1619.1806    275.44432    275.44432    169250.14    169250.14   -389.85388   -389.85388 
Loop time of 5.8116 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.867 ns/day, 1.614 hours/ns, 172.070 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5231     | 5.5231     | 5.5231     |   0.0 | 95.04
Neigh   | 0.032721   | 0.032721   | 0.032721   |   0.0 |  0.56
Comm    | 0.058377   | 0.058377   | 0.058377   |   0.0 |  1.00
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1678     | 0.1678     | 0.1678     |   0.0 |  2.89
Other   |            | 0.02957    |            |       |  0.51

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:    57906 ave 57906 max 57906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57906
Ave neighs/atom = 28.953
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 = 273.090813625458, Press = -0.875623940228053
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -1548.0082   -1548.0082   -1619.1806   -1619.1806    275.44432    275.44432    169250.14    169250.14   -389.85388   -389.85388 
   14000    -1548.055    -1548.055    -1616.567    -1616.567    265.14848    265.14848    168597.17    168597.17    111.09913    111.09913 
Loop time of 5.55473 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.554 ns/day, 1.543 hours/ns, 180.027 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2982     | 5.2982     | 5.2982     |   0.0 | 95.38
Neigh   | 0.011793   | 0.011793   | 0.011793   |   0.0 |  0.21
Comm    | 0.058378   | 0.058378   | 0.058378   |   0.0 |  1.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17699    | 0.17699    | 0.17699    |   0.0 |  3.19
Other   |            | 0.009372   |            |       |  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:    57887 ave 57887 max 57887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57887
Ave neighs/atom = 28.9435
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 = 273.112888383348, Press = -1.36888000671021
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000    -1548.055    -1548.055    -1616.567    -1616.567    265.14848    265.14848    168597.17    168597.17    111.09913    111.09913 
   15000   -1547.6368   -1547.6368   -1619.0431   -1619.0431    276.34976    276.34976     168538.8     168538.8    95.579478    95.579478 
Loop time of 5.48054 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.765 ns/day, 1.522 hours/ns, 182.464 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2553     | 5.2553     | 5.2553     |   0.0 | 95.89
Neigh   | 0.030278   | 0.030278   | 0.030278   |   0.0 |  0.55
Comm    | 0.018078   | 0.018078   | 0.018078   |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16723    | 0.16723    | 0.16723    |   0.0 |  3.05
Other   |            | 0.009637   |            |       |  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:    57898 ave 57898 max 57898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57898
Ave neighs/atom = 28.949
Neighbor list builds = 5
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 = 273.165923078811, Press = -0.476337385532876
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000   -1547.6368   -1547.6368   -1619.0431   -1619.0431    276.34976    276.34976     168538.8     168538.8    95.579478    95.579478 
   16000     -1549.48     -1549.48   -1618.1852   -1618.1852    265.89608    265.89608    168645.51    168645.51    34.100212    34.100212 
Loop time of 4.38145 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.719 ns/day, 1.217 hours/ns, 228.235 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.1561     | 4.1561     | 4.1561     |   0.0 | 94.86
Neigh   | 0.030505   | 0.030505   | 0.030505   |   0.0 |  0.70
Comm    | 0.038346   | 0.038346   | 0.038346   |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14688    | 0.14688    | 0.14688    |   0.0 |  3.35
Other   |            | 0.009556   |            |       |  0.22

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:    57872 ave 57872 max 57872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57872
Ave neighs/atom = 28.936
Neighbor list builds = 5
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 = 273.166169666433, Press = -0.203394114260833
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000     -1549.48     -1549.48   -1618.1852   -1618.1852    265.89608    265.89608    168645.51    168645.51    34.100212    34.100212 
   17000   -1546.9654   -1546.9654   -1620.0553   -1620.0553    282.86537    282.86537    168987.03    168987.03   -222.96538   -222.96538 
Loop time of 4.93708 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.500 ns/day, 1.371 hours/ns, 202.549 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7315     | 4.7315     | 4.7315     |   0.0 | 95.84
Neigh   | 0.050767   | 0.050767   | 0.050767   |   0.0 |  1.03
Comm    | 0.038239   | 0.038239   | 0.038239   |   0.0 |  0.77
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10694    | 0.10694    | 0.10694    |   0.0 |  2.17
Other   |            | 0.009583   |            |       |  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:    57907 ave 57907 max 57907 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57907
Ave neighs/atom = 28.9535
Neighbor list builds = 5
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 = 273.187220972629, Press = -1.54526569647805
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000   -1546.9654   -1546.9654   -1620.0553   -1620.0553    282.86537    282.86537    168987.03    168987.03   -222.96538   -222.96538 
   18000   -1545.7898   -1545.7898   -1616.4434   -1616.4434    273.43659    273.43659    168262.75    168262.75    349.17397    349.17397 
Loop time of 5.51716 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.660 ns/day, 1.533 hours/ns, 181.253 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3043     | 5.3043     | 5.3043     |   0.0 | 96.14
Neigh   | 0.032919   | 0.032919   | 0.032919   |   0.0 |  0.60
Comm    | 0.042177   | 0.042177   | 0.042177   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10806    | 0.10806    | 0.10806    |   0.0 |  1.96
Other   |            | 0.02964    |            |       |  0.54

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:    57894 ave 57894 max 57894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57894
Ave neighs/atom = 28.947
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
168738.427043682

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0