# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.031088910996914*${_u_distance}
variable latticeconst_converted equal 3.031088910996914*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891099691
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_000
pair_coeff * * V
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1293284656    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1293284656*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1293284656 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10534.588   -10534.588       -10600       -10600       253.15       253.15    27848.129    27848.129     2508.873     2508.873 
    1000   -10464.472   -10464.472   -10534.768   -10534.768    272.05346    272.05346    27998.174    27998.174    653.80248    653.80248 
Loop time of 22.391 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.859 ns/day, 6.220 hours/ns, 44.661 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.277     | 22.277     | 22.277     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019358   | 0.019358   | 0.019358   |   0.0 |  0.09
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.083573   | 0.083573   | 0.083573   |   0.0 |  0.37
Other   |            | 0.01058    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10464.472   -10464.472   -10534.768   -10534.768    272.05346    272.05346    27998.174    27998.174    653.80248    653.80248 
    2000   -10466.635   -10466.635   -10535.161   -10535.161    265.20106    265.20106    28035.118    28035.118   -1284.9472   -1284.9472 
Loop time of 26.9747 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.203 ns/day, 7.493 hours/ns, 37.072 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.853     | 26.853     | 26.853     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020349   | 0.020349   | 0.020349   |   0.0 |  0.08
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.09118    | 0.09118    | 0.09118    |   0.0 |  0.34
Other   |            | 0.01055    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3115.00 ave        3115 max        3115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118730.0 ave      118730 max      118730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118730
Ave neighs/atom = 59.365000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10466.635   -10466.635   -10535.161   -10535.161    265.20106    265.20106    28035.118    28035.118   -1284.9472   -1284.9472 
    3000   -10466.786   -10466.786   -10531.076   -10531.076     248.8123     248.8123    28037.991    28037.991   -1099.0651   -1099.0651 
Loop time of 26.0611 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.315 ns/day, 7.239 hours/ns, 38.371 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.946     | 25.946     | 25.946     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020044   | 0.020044   | 0.020044   |   0.0 |  0.08
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.084471   | 0.084471   | 0.084471   |   0.0 |  0.32
Other   |            | 0.01068    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3067.00 ave        3067 max        3067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118704.0 ave      118704 max      118704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118704
Ave neighs/atom = 59.352000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10466.786   -10466.786   -10531.076   -10531.076     248.8123     248.8123    28037.991    28037.991   -1099.0651   -1099.0651 
    4000    -10465.47    -10465.47   -10531.305   -10531.305    254.78753    254.78753     28025.58     28025.58   -662.81928   -662.81928 
Loop time of 27.6192 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.128 ns/day, 7.672 hours/ns, 36.207 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.465     | 27.465     | 27.465     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020138   | 0.020138   | 0.020138   |   0.0 |  0.07
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.12376    | 0.12376    | 0.12376    |   0.0 |  0.45
Other   |            | 0.01052    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3126.00 ave        3126 max        3126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118720.0 ave      118720 max      118720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118720
Ave neighs/atom = 59.360000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -10465.47    -10465.47   -10531.305   -10531.305    254.78753    254.78753     28025.58     28025.58   -662.81928   -662.81928 
    5000    -10466.74    -10466.74    -10529.06    -10529.06    241.18277    241.18277    27989.371    27989.371    1466.8502    1466.8502 
Loop time of 27.5306 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.138 ns/day, 7.647 hours/ns, 36.323 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.375     | 27.375     | 27.375     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020198   | 0.020198   | 0.020198   |   0.0 |  0.07
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.1245     | 0.1245     | 0.1245     |   0.0 |  0.45
Other   |            | 0.01048    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3115.00 ave        3115 max        3115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118722.0 ave      118722 max      118722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118722
Ave neighs/atom = 59.361000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.761233036438, Press = 101.772570560484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -10466.74    -10466.74    -10529.06    -10529.06    241.18277    241.18277    27989.371    27989.371    1466.8502    1466.8502 
    6000   -10464.943   -10464.943   -10531.139   -10531.139    256.18773    256.18773     27983.04     27983.04    1590.4308    1590.4308 
Loop time of 26.0039 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.323 ns/day, 7.223 hours/ns, 38.456 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.864     | 25.864     | 25.864     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020417   | 0.020417   | 0.020417   |   0.0 |  0.08
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.10924    | 0.10924    | 0.10924    |   0.0 |  0.42
Other   |            | 0.0106     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3123.00 ave        3123 max        3123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118974.0 ave      118974 max      118974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118974
Ave neighs/atom = 59.487000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900836330376, Press = -27.5939841772857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10464.943   -10464.943   -10531.139   -10531.139    256.18773    256.18773     27983.04     27983.04    1590.4308    1590.4308 
    7000   -10466.972   -10466.972   -10531.816   -10531.816    250.95144    250.95144    28015.123    28015.123   -215.32103   -215.32103 
Loop time of 25.7154 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.360 ns/day, 7.143 hours/ns, 38.887 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.575     | 25.575     | 25.575     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020142   | 0.020142   | 0.020142   |   0.0 |  0.08
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.10938    | 0.10938    | 0.10938    |   0.0 |  0.43
Other   |            | 0.01064    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3093.00 ave        3093 max        3093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118862.0 ave      118862 max      118862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118862
Ave neighs/atom = 59.431000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.819601787812, Press = -38.1635063872227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10466.972   -10466.972   -10531.816   -10531.816    250.95144    250.95144    28015.123    28015.123   -215.32103   -215.32103 
    8000    -10464.57    -10464.57    -10532.74    -10532.74    263.82621    263.82621     28072.53     28072.53   -3180.6953   -3180.6953 
Loop time of 28.2846 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.055 ns/day, 7.857 hours/ns, 35.355 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.099     | 28.099     | 28.099     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02028    | 0.02028    | 0.02028    |   0.0 |  0.07
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.15441    | 0.15441    | 0.15441    |   0.0 |  0.55
Other   |            | 0.01069    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3111.00 ave        3111 max        3111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118772.0 ave      118772 max      118772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118772
Ave neighs/atom = 59.386000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.141285408638, Press = -13.7627031554961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -10464.57    -10464.57    -10532.74    -10532.74    263.82621    263.82621     28072.53     28072.53   -3180.6953   -3180.6953 
    9000   -10467.952   -10467.952   -10533.678   -10533.678    254.36759    254.36759    28033.022    28033.022   -1211.7184   -1211.7184 
Loop time of 26.8954 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.212 ns/day, 7.471 hours/ns, 37.181 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.769     | 26.769     | 26.769     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020453   | 0.020453   | 0.020453   |   0.0 |  0.08
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.094967   | 0.094967   | 0.094967   |   0.0 |  0.35
Other   |            | 0.01068    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3085.00 ave        3085 max        3085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118580.0 ave      118580 max      118580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118580
Ave neighs/atom = 59.290000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.860836173424, Press = 0.739417338016393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10467.952   -10467.952   -10533.678   -10533.678    254.36759    254.36759    28033.022    28033.022   -1211.7184   -1211.7184 
   10000   -10464.797   -10464.797   -10530.013   -10530.013    252.39387    252.39387    28013.428    28013.428    276.30459    276.30459 
Loop time of 27.6848 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.121 ns/day, 7.690 hours/ns, 36.121 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.538     | 27.538     | 27.538     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040334   | 0.040334   | 0.040334   |   0.0 |  0.15
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.096271   | 0.096271   | 0.096271   |   0.0 |  0.35
Other   |            | 0.0106     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3102.00 ave        3102 max        3102 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118706.0 ave      118706 max      118706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118706
Ave neighs/atom = 59.353000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.093348756872, Press = 2.96589516051506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10464.797   -10464.797   -10530.013   -10530.013    252.39387    252.39387    28013.428    28013.428    276.30459    276.30459 
   11000   -10468.861   -10468.861   -10532.122   -10532.122    244.82579    244.82579    27993.867    27993.867    896.87159    896.87159 
Loop time of 26.4163 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.271 ns/day, 7.338 hours/ns, 37.855 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.256     | 26.256     | 26.256     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020764   | 0.020764   | 0.020764   |   0.0 |  0.08
Output  | 5.4e-05    | 5.4e-05    | 5.4e-05    |   0.0 |  0.00
Modify  | 0.12914    | 0.12914    | 0.12914    |   0.0 |  0.49
Other   |            | 0.01064    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3138.00 ave        3138 max        3138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118812.0 ave      118812 max      118812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118812
Ave neighs/atom = 59.406000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.848233730639, Press = 0.156964235246057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10468.861   -10468.861   -10532.122   -10532.122    244.82579    244.82579    27993.867    27993.867    896.87159    896.87159 
   12000   -10465.692   -10465.692   -10530.519   -10530.519    250.88822    250.88822    27987.066    27987.066    1420.5515    1420.5515 
Loop time of 28.5906 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.022 ns/day, 7.942 hours/ns, 34.977 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.43      | 28.43      | 28.43      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040519   | 0.040519   | 0.040519   |   0.0 |  0.14
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.10928    | 0.10928    | 0.10928    |   0.0 |  0.38
Other   |            | 0.01063    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3127.00 ave        3127 max        3127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118906.0 ave      118906 max      118906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118906
Ave neighs/atom = 59.453000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.727691393857, Press = -4.38078335629828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10465.692   -10465.692   -10530.519   -10530.519    250.88822    250.88822    27987.066    27987.066    1420.5515    1420.5515 
   13000   -10467.752   -10467.752   -10535.132   -10535.132     260.7668     260.7668    28016.271    28016.271   -282.90017   -282.90017 
Loop time of 28.2692 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.056 ns/day, 7.853 hours/ns, 35.374 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.109     | 28.109     | 28.109     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040252   | 0.040252   | 0.040252   |   0.0 |  0.14
Output  | 2.6e-05    | 2.6e-05    | 2.6e-05    |   0.0 |  0.00
Modify  | 0.10927    | 0.10927    | 0.10927    |   0.0 |  0.39
Other   |            | 0.01054    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3107.00 ave        3107 max        3107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118924.0 ave      118924 max      118924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118924
Ave neighs/atom = 59.462000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.536787176097, Press = -10.2741255168955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10467.752   -10467.752   -10535.132   -10535.132     260.7668     260.7668    28016.271    28016.271   -282.90017   -282.90017 
   14000   -10461.947   -10461.947   -10530.235   -10530.235    264.27866    264.27866    28060.144    28060.144   -2261.2218   -2261.2218 
Loop time of 24.9371 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.101 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.796     | 24.796     | 24.796     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020932   | 0.020932   | 0.020932   |   0.0 |  0.08
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.08907    | 0.08907    | 0.08907    |   0.0 |  0.36
Other   |            | 0.03063    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3098.00 ave        3098 max        3098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118686.0 ave      118686 max      118686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118686
Ave neighs/atom = 59.343000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.639912455615, Press = -4.28988257061126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10461.947   -10461.947   -10530.235   -10530.235    264.27866    264.27866    28060.144    28060.144   -2261.2218   -2261.2218 
   15000   -10465.776   -10465.776   -10532.544   -10532.544    258.40128    258.40128      28039.8      28039.8   -1483.0501   -1483.0501 
Loop time of 26.3048 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.285 ns/day, 7.307 hours/ns, 38.016 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.184     | 26.184     | 26.184     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020389   | 0.020389   | 0.020389   |   0.0 |  0.08
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.090199   | 0.090199   | 0.090199   |   0.0 |  0.34
Other   |            | 0.01064    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3120.00 ave        3120 max        3120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118696.0 ave      118696 max      118696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118696
Ave neighs/atom = 59.348000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.809780629191, Press = 1.10312453685228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10465.776   -10465.776   -10532.544   -10532.544    258.40128    258.40128      28039.8      28039.8   -1483.0501   -1483.0501 
   16000   -10469.541   -10469.541   -10535.713   -10535.713    256.09103    256.09103    28011.194    28011.194   -128.18007   -128.18007 
Loop time of 26.7291 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.232 ns/day, 7.425 hours/ns, 37.412 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.57      | 26.57      | 26.57      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020266   | 0.020266   | 0.020266   |   0.0 |  0.08
Output  | 5.24e-05   | 5.24e-05   | 5.24e-05   |   0.0 |  0.00
Modify  | 0.12839    | 0.12839    | 0.12839    |   0.0 |  0.48
Other   |            | 0.01058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3092.00 ave        3092 max        3092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118716.0 ave      118716 max      118716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118716
Ave neighs/atom = 59.358000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.595921473003, Press = 1.8799079525245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10469.541   -10469.541   -10535.713   -10535.713    256.09103    256.09103    28011.194    28011.194   -128.18007   -128.18007 
   17000   -10467.061   -10467.061   -10532.516   -10532.516    253.31528    253.31528    28005.451    28005.451    187.71109    187.71109 
Loop time of 24.8156 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.482 ns/day, 6.893 hours/ns, 40.297 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.696     | 24.696     | 24.696     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020511   | 0.020511   | 0.020511   |   0.0 |  0.08
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.088218   | 0.088218   | 0.088218   |   0.0 |  0.36
Other   |            | 0.01066    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3118.00 ave        3118 max        3118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118730.0 ave      118730 max      118730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118730
Ave neighs/atom = 59.365000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.587646408014, Press = -0.255926533523518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10467.061   -10467.061   -10532.516   -10532.516    253.31528    253.31528    28005.451    28005.451    187.71109    187.71109 
   18000    -10467.25    -10467.25   -10534.759   -10534.759    261.26641    261.26641    28005.066    28005.066    229.40432    229.40432 
Loop time of 26.124 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.307 ns/day, 7.257 hours/ns, 38.279 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.966     | 25.966     | 25.966     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040411   | 0.040411   | 0.040411   |   0.0 |  0.15
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10646    | 0.10646    | 0.10646    |   0.0 |  0.41
Other   |            | 0.01069    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3098.00 ave        3098 max        3098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118698.0 ave      118698 max      118698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118698
Ave neighs/atom = 59.349000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.63319143101, Press = -1.1012570312157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -10467.25    -10467.25   -10534.759   -10534.759    261.26641    261.26641    28005.066    28005.066    229.40432    229.40432 
   19000   -10467.744   -10467.744   -10531.515   -10531.515    246.80026    246.80026    28007.412    28007.412    274.63099    274.63099 
Loop time of 26.2178 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.295 ns/day, 7.283 hours/ns, 38.142 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.096     | 26.096     | 26.096     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020391   | 0.020391   | 0.020391   |   0.0 |  0.08
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.090224   | 0.090224   | 0.090224   |   0.0 |  0.34
Other   |            | 0.01076    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3088.00 ave        3088 max        3088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118690.0 ave      118690 max      118690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118690
Ave neighs/atom = 59.345000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.604361134484, Press = -1.49555242064137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10467.744   -10467.744   -10531.515   -10531.515    246.80026    246.80026    28007.412    28007.412    274.63099    274.63099 
   20000   -10467.145   -10467.145   -10531.522   -10531.522    249.14605    249.14605    28018.851    28018.851   -287.65711   -287.65711 
Loop time of 24.7338 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.493 ns/day, 6.871 hours/ns, 40.430 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.613     | 24.613     | 24.613     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020512   | 0.020512   | 0.020512   |   0.0 |  0.08
Output  | 2.59e-05   | 2.59e-05   | 2.59e-05   |   0.0 |  0.00
Modify  | 0.089161   | 0.089161   | 0.089161   |   0.0 |  0.36
Other   |            | 0.01079    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3094.00 ave        3094 max        3094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118900.0 ave      118900 max      118900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118900
Ave neighs/atom = 59.450000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.406367710342, Press = -1.49916192589201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10467.145   -10467.145   -10531.522   -10531.522    249.14605    249.14605    28018.851    28018.851   -287.65711   -287.65711 
   21000   -10466.254   -10466.254   -10532.846   -10532.846    257.71556    257.71556    28039.777    28039.777   -1473.8135   -1473.8135 
Loop time of 35.0719 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.464 ns/day, 9.742 hours/ns, 28.513 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.831     | 34.831     | 34.831     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020314   | 0.020314   | 0.020314   |   0.0 |  0.06
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.17968    | 0.17968    | 0.17968    |   0.0 |  0.51
Other   |            | 0.04067    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3112.00 ave        3112 max        3112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118784.0 ave      118784 max      118784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118784
Ave neighs/atom = 59.392000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.387814516634, Press = 0.9343109637487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10466.254   -10466.254   -10532.846   -10532.846    257.71556    257.71556    28039.777    28039.777   -1473.8135   -1473.8135 
   22000   -10467.087   -10467.087   -10532.627   -10532.627    253.64349    253.64349    27993.355    27993.355    1126.9638    1126.9638 
Loop time of 38.3182 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.255 ns/day, 10.644 hours/ns, 26.097 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.059     | 38.059     | 38.059     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020116   | 0.020116   | 0.020116   |   0.0 |  0.05
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.22808    | 0.22808    | 0.22808    |   0.0 |  0.60
Other   |            | 0.01088    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3083.00 ave        3083 max        3083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118704.0 ave      118704 max      118704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118704
Ave neighs/atom = 59.352000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.296380438442, Press = 2.99026157448015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10467.087   -10467.087   -10532.627   -10532.627    253.64349    253.64349    27993.355    27993.355    1126.9638    1126.9638 
   23000   -10465.279   -10465.279   -10531.874   -10531.874    257.72792    257.72792    27971.755    27971.755     2346.937     2346.937 
Loop time of 36.2831 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.381 ns/day, 10.079 hours/ns, 27.561 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    | 36.108     | 36.108     | 36.108     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025153   | 0.025153   | 0.025153   |   0.0 |  0.07
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.13928    | 0.13928    | 0.13928    |   0.0 |  0.38
Other   |            | 0.01079    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3127.00 ave        3127 max        3127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      118858.0 ave      118858 max      118858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118858
Ave neighs/atom = 59.429000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
28013.6919899632

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0