# 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 = 0.000317097 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -1625.9167   -1625.9167   -1691.3284   -1691.3284       253.15       253.15    165266.45    165266.45    422.75693    422.75693 
    1000   -1552.7174   -1552.7174   -1617.4004   -1617.4004    250.32983    250.32983    168350.12    168350.12    247.57915    247.57915 
Loop time of 5.26422 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.413 ns/day, 1.462 hours/ns, 189.962 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1033     | 5.1033     | 5.1033     |   0.0 | 96.94
Neigh   | 0.010204   | 0.010204   | 0.010204   |   0.0 |  0.19
Comm    | 0.018004   | 0.018004   | 0.018004   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12333    | 0.12333    | 0.12333    |   0.0 |  2.34
Other   |            | 0.009305   |            |       |  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:    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 
    1000   -1552.7174   -1552.7174   -1617.4004   -1617.4004    250.32983    250.32983    168350.12    168350.12    247.57915    247.57915 
    2000   -1558.2259   -1558.2259   -1624.4991   -1624.4991    256.48441    256.48441    168543.42    168543.42   -76.993469   -76.993469 
Loop time of 5.90469 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.632 ns/day, 1.640 hours/ns, 169.357 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6451     | 5.6451     | 5.6451     |   0.0 | 95.60
Neigh   | 0.0085039  | 0.0085039  | 0.0085039  |   0.0 |  0.14
Comm    | 0.038294   | 0.038294   | 0.038294   |   0.0 |  0.65
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.16283    | 0.16283    | 0.16283    |   0.0 |  2.76
Other   |            | 0.04993    |            |       |  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:    57939 ave 57939 max 57939 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57939
Ave neighs/atom = 28.9695
Neighbor list builds = 4
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   -1558.2259   -1558.2259   -1624.4991   -1624.4991    256.48441    256.48441    168543.42    168543.42   -76.993469   -76.993469 
    3000   -1553.4307   -1553.4307   -1621.0047   -1621.0047    261.51848    261.51848    168415.01    168415.01    103.14496    103.14496 
Loop time of 5.27786 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.370 ns/day, 1.466 hours/ns, 189.471 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0516     | 5.0516     | 5.0516     |   0.0 | 95.71
Neigh   | 0.011332   | 0.011332   | 0.011332   |   0.0 |  0.21
Comm    | 0.018526   | 0.018526   | 0.018526   |   0.0 |  0.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16694    | 0.16694    | 0.16694    |   0.0 |  3.16
Other   |            | 0.02943    |            |       |  0.56

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:    57917 ave 57917 max 57917 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57917
Ave neighs/atom = 28.9585
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   -1553.4307   -1553.4307   -1621.0047   -1621.0047    261.51848    261.51848    168415.01    168415.01    103.14496    103.14496 
    4000   -1561.8411   -1561.8411   -1625.8543   -1625.8543    247.73779    247.73779    168574.01    168574.01     -160.633     -160.633 
Loop time of 5.53298 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.615 ns/day, 1.537 hours/ns, 180.734 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.21       | 5.21       | 5.21       |   0.0 | 94.16
Neigh   | 0.01109    | 0.01109    | 0.01109    |   0.0 |  0.20
Comm    | 0.078614   | 0.078614   | 0.078614   |   0.0 |  1.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.20362    | 0.20362    | 0.20362    |   0.0 |  3.68
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:    57938 ave 57938 max 57938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57938
Ave neighs/atom = 28.969
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   -1561.8411   -1561.8411   -1625.8543   -1625.8543    247.73779    247.73779    168574.01    168574.01     -160.633     -160.633 
    5000   -1557.4231   -1557.4231    -1625.361    -1625.361    262.92637    262.92637    168050.59    168050.59    247.56911    247.56911 
Loop time of 5.94454 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.534 ns/day, 1.651 hours/ns, 168.222 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7416     | 5.7416     | 5.7416     |   0.0 | 96.59
Neigh   | 0.01152    | 0.01152    | 0.01152    |   0.0 |  0.19
Comm    | 0.038606   | 0.038606   | 0.038606   |   0.0 |  0.65
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14331    | 0.14331    | 0.14331    |   0.0 |  2.41
Other   |            | 0.009531   |            |       |  0.16

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:    57939 ave 57939 max 57939 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57939
Ave neighs/atom = 28.9695
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 = 258.206613567559, Press = -146.419465312851
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   -1557.4231   -1557.4231    -1625.361    -1625.361    262.92637    262.92637    168050.59    168050.59    247.56911    247.56911 
    6000   -1555.9473   -1555.9473   -1623.0898   -1623.0898    259.84856    259.84856    168842.28    168842.28   -255.39508   -255.39508 
Loop time of 6.02346 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.344 ns/day, 1.673 hours/ns, 166.018 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    | 5.8411     | 5.8411     | 5.8411     |   0.0 | 96.97
Neigh   | 0.011274   | 0.011274   | 0.011274   |   0.0 |  0.19
Comm    | 0.018674   | 0.018674   | 0.018674   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14268    | 0.14268    | 0.14268    |   0.0 |  2.37
Other   |            | 0.009685   |            |       |  0.16

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:    57935 ave 57935 max 57935 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57935
Ave neighs/atom = 28.9675
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 = 254.224048008362, Press = -3.32352360586504
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   -1555.9473   -1555.9473   -1623.0898   -1623.0898    259.84856    259.84856    168842.28    168842.28   -255.39508   -255.39508 
    7000   -1558.8684   -1558.8684   -1624.2804   -1624.2804    253.15129    253.15129     168207.4     168207.4    133.28156    133.28156 
Loop time of 4.89585 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.648 ns/day, 1.360 hours/ns, 204.255 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.6848     | 4.6848     | 4.6848     |   0.0 | 95.69
Neigh   | 0.011216   | 0.011216   | 0.011216   |   0.0 |  0.23
Comm    | 0.018382   | 0.018382   | 0.018382   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17168    | 0.17168    | 0.17168    |   0.0 |  3.51
Other   |            | 0.009704   |            |       |  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:    57944 ave 57944 max 57944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57944
Ave neighs/atom = 28.972
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 = 253.894911853383, Press = -3.15408016215574
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   -1558.8684   -1558.8684   -1624.2804   -1624.2804    253.15129    253.15129     168207.4     168207.4    133.28156    133.28156 
    8000   -1558.2139   -1558.2139     -1623.48     -1623.48    252.58649    252.58649     168358.8     168358.8    58.442207    58.442207 
Loop time of 5.98673 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.432 ns/day, 1.663 hours/ns, 167.036 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7437     | 5.7437     | 5.7437     |   0.0 | 95.94
Neigh   | 0.010352   | 0.010352   | 0.010352   |   0.0 |  0.17
Comm    | 0.038469   | 0.038469   | 0.038469   |   0.0 |  0.64
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.18475    | 0.18475    | 0.18475    |   0.0 |  3.09
Other   |            | 0.009464   |            |       |  0.16

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:    57922 ave 57922 max 57922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57922
Ave neighs/atom = 28.961
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 = 253.624284552389, Press = -1.21387890581883
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   -1558.2139   -1558.2139     -1623.48     -1623.48    252.58649    252.58649     168358.8     168358.8    58.442207    58.442207 
    9000   -1558.5256   -1558.5256   -1624.7243   -1624.7243    256.19551    256.19551    168443.29    168443.29   -23.396174   -23.396174 
Loop time of 5.80395 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.886 ns/day, 1.612 hours/ns, 172.296 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5206     | 5.5206     | 5.5206     |   0.0 | 95.12
Neigh   | 0.010138   | 0.010138   | 0.010138   |   0.0 |  0.17
Comm    | 0.078429   | 0.078429   | 0.078429   |   0.0 |  1.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.16525    | 0.16525    | 0.16525    |   0.0 |  2.85
Other   |            | 0.02954    |            |       |  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:    57952 ave 57952 max 57952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57952
Ave neighs/atom = 28.976
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 = 254.09850254616, Press = -2.51916746295417
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   -1558.5256   -1558.5256   -1624.7243   -1624.7243    256.19551    256.19551    168443.29    168443.29   -23.396174   -23.396174 
   10000   -1555.7233   -1555.7233   -1621.0903   -1621.0903     252.9772     252.9772    168621.92    168621.92   -52.729946   -52.729946 
Loop time of 5.94039 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.544 ns/day, 1.650 hours/ns, 168.339 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7348     | 5.7348     | 5.7348     |   0.0 | 96.54
Neigh   | 0.010745   | 0.010745   | 0.010745   |   0.0 |  0.18
Comm    | 0.058496   | 0.058496   | 0.058496   |   0.0 |  0.98
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12669    | 0.12669    | 0.12669    |   0.0 |  2.13
Other   |            | 0.009658   |            |       |  0.16

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:    57931 ave 57931 max 57931 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57931
Ave neighs/atom = 28.9655
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 = 253.7782237039, Press = 0.754612904277681
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   -1555.7233   -1555.7233   -1621.0903   -1621.0903     252.9772     252.9772    168621.92    168621.92   -52.729946   -52.729946 
   11000   -1554.8388   -1554.8388   -1621.2506   -1621.2506    257.02037    257.02037    168186.36    168186.36    243.91033    243.91033 
Loop time of 5.94101 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.543 ns/day, 1.650 hours/ns, 168.321 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.634      | 5.634      | 5.634      |   0.0 | 94.83
Neigh   | 0.011109   | 0.011109   | 0.011109   |   0.0 |  0.19
Comm    | 0.018434   | 0.018434   | 0.018434   |   0.0 |  0.31
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.26762    | 0.26762    | 0.26762    |   0.0 |  4.50
Other   |            | 0.009791   |            |       |  0.16

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:    57927 ave 57927 max 57927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57927
Ave neighs/atom = 28.9635
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 = 253.612585141317, Press = -2.69903826382958
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   -1554.8388   -1554.8388   -1621.2506   -1621.2506    257.02037    257.02037    168186.36    168186.36    243.91033    243.91033 
   12000   -1560.3673   -1560.3673   -1625.1233   -1625.1233    250.61221    250.61221    168789.89    168789.89   -282.22473   -282.22473 
Loop time of 5.91188 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.615 ns/day, 1.642 hours/ns, 169.151 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    | 5.6657     | 5.6657     | 5.6657     |   0.0 | 95.84
Neigh   | 0.0311     | 0.0311     | 0.0311     |   0.0 |  0.53
Comm    | 0.038779   | 0.038779   | 0.038779   |   0.0 |  0.66
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16643    | 0.16643    | 0.16643    |   0.0 |  2.82
Other   |            | 0.009825   |            |       |  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:    57937 ave 57937 max 57937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57937
Ave neighs/atom = 28.9685
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 = 253.602543344188, Press = -0.809341606749397
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   -1560.3673   -1560.3673   -1625.1233   -1625.1233    250.61221    250.61221    168789.89    168789.89   -282.22473   -282.22473 
   13000   -1558.7125   -1558.7125   -1624.8234   -1624.8234    255.85612    255.85612    168027.01    168027.01    247.75859    247.75859 
Loop time of 5.93323 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.562 ns/day, 1.648 hours/ns, 168.542 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    | 5.7876     | 5.7876     | 5.7876     |   0.0 | 97.55
Neigh   | 0.010132   | 0.010132   | 0.010132   |   0.0 |  0.17
Comm    | 0.038286   | 0.038286   | 0.038286   |   0.0 |  0.65
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.087611   | 0.087611   | 0.087611   |   0.0 |  1.48
Other   |            | 0.009546   |            |       |  0.16

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:    57954 ave 57954 max 57954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57954
Ave neighs/atom = 28.977
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 = 253.549197177145, Press = -0.45650049156508
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   -1558.7125   -1558.7125   -1624.8234   -1624.8234    255.85612    255.85612    168027.01    168027.01    247.75859    247.75859 
   14000    -1557.764    -1557.764   -1622.9385   -1622.9385    252.23195    252.23195    168755.28    168755.28   -191.72799   -191.72799 
Loop time of 4.57967 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.866 ns/day, 1.272 hours/ns, 218.357 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4332     | 4.4332     | 4.4332     |   0.0 | 96.80
Neigh   | 0.011024   | 0.011024   | 0.011024   |   0.0 |  0.24
Comm    | 0.018711   | 0.018711   | 0.018711   |   0.0 |  0.41
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10711    | 0.10711    | 0.10711    |   0.0 |  2.34
Other   |            | 0.009574   |            |       |  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:    57945 ave 57945 max 57945 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57945
Ave neighs/atom = 28.9725
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 = 253.505932766961, Press = -0.635515323039582
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    -1557.764    -1557.764   -1622.9385   -1622.9385    252.23195    252.23195    168755.28    168755.28   -191.72799   -191.72799 
   15000   -1558.6378   -1558.6378   -1623.0317   -1623.0317    249.21127    249.21127    168088.42    168088.42    247.50947    247.50947 
Loop time of 3.87481 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.298 ns/day, 1.076 hours/ns, 258.077 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7293     | 3.7293     | 3.7293     |   0.0 | 96.25
Neigh   | 0.010254   | 0.010254   | 0.010254   |   0.0 |  0.26
Comm    | 0.018917   | 0.018917   | 0.018917   |   0.0 |  0.49
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10687    | 0.10687    | 0.10687    |   0.0 |  2.76
Other   |            | 0.009429   |            |       |  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:    57939 ave 57939 max 57939 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57939
Ave neighs/atom = 28.9695
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 = 253.580456875994, Press = -0.16825480219183
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   -1558.6378   -1558.6378   -1623.0317   -1623.0317    249.21127    249.21127    168088.42    168088.42    247.50947    247.50947 
   16000   -1557.0067   -1557.0067    -1622.551    -1622.551    253.66332    253.66332     168603.7     168603.7   -84.376905   -84.376905 
Loop time of 4.80523 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.980 ns/day, 1.335 hours/ns, 208.107 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    | 4.6065     | 4.6065     | 4.6065     |   0.0 | 95.86
Neigh   | 0.010712   | 0.010712   | 0.010712   |   0.0 |  0.22
Comm    | 0.038518   | 0.038518   | 0.038518   |   0.0 |  0.80
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13955    | 0.13955    | 0.13955    |   0.0 |  2.90
Other   |            | 0.009893   |            |       |  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:    57921 ave 57921 max 57921 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57921
Ave neighs/atom = 28.9605
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 = 253.682561254684, Press = -0.810811061535625
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   -1557.0067   -1557.0067    -1622.551    -1622.551    253.66332    253.66332     168603.7     168603.7   -84.376905   -84.376905 
   17000   -1560.5391   -1560.5391   -1625.1992   -1625.1992    250.24136    250.24136     168201.6     168201.6      100.571      100.571 
Loop time of 4.73859 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.233 ns/day, 1.316 hours/ns, 211.033 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.5709     | 4.5709     | 4.5709     |   0.0 | 96.46
Neigh   | 0.010357   | 0.010357   | 0.010357   |   0.0 |  0.22
Comm    | 0.018636   | 0.018636   | 0.018636   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10875    | 0.10875    | 0.10875    |   0.0 |  2.29
Other   |            | 0.02997    |            |       |  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:    57942 ave 57942 max 57942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57942
Ave neighs/atom = 28.971
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 = 253.577609300842, Press = -0.366444571036951
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   -1560.5391   -1560.5391   -1625.1992   -1625.1992    250.24136    250.24136     168201.6     168201.6      100.571      100.571 
   18000   -1555.4029   -1555.4029   -1623.7755   -1623.7755    264.60895    264.60895    168646.37    168646.37   -114.93629   -114.93629 
Loop time of 4.66988 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.502 ns/day, 1.297 hours/ns, 214.138 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4623     | 4.4623     | 4.4623     |   0.0 | 95.56
Neigh   | 0.030066   | 0.030066   | 0.030066   |   0.0 |  0.64
Comm    | 0.018082   | 0.018082   | 0.018082   |   0.0 |  0.39
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14997    | 0.14997    | 0.14997    |   0.0 |  3.21
Other   |            | 0.009425   |            |       |  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:    57910 ave 57910 max 57910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57910
Ave neighs/atom = 28.955
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 = 253.374356188628, Press = -0.817971008622967
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 
   18000   -1555.4029   -1555.4029   -1623.7755   -1623.7755    264.60895    264.60895    168646.37    168646.37   -114.93629   -114.93629 
   19000   -1556.7276   -1556.7276   -1621.8327   -1621.8327    251.96335    251.96335    168599.44    168599.44   -59.237211   -59.237211 
Loop time of 4.55782 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.956 ns/day, 1.266 hours/ns, 219.403 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3732     | 4.3732     | 4.3732     |   0.0 | 95.95
Neigh   | 0.008359   | 0.008359   | 0.008359   |   0.0 |  0.18
Comm    | 0.018165   | 0.018165   | 0.018165   |   0.0 |  0.40
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.14848    | 0.14848    | 0.14848    |   0.0 |  3.26
Other   |            | 0.009644   |            |       |  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:    57947 ave 57947 max 57947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 57947
Ave neighs/atom = 28.9735
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
168460.493832144

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0