# 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 4.322974419593815*${_u_distance}
variable latticeconst_converted equal 4.322974419593815*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.32297441959382
Lattice spacing in x,y,z = 4.32297 4.32297 4.32297
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000358105 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004
pair_coeff * * Na 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 80788.2121103464    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*1*${_u_distance})
variable      V0_metal equal 80788.2121103464/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 80788.2121103464*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 80788.2121103464 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.22
  ghost atom cutoff = 20.22
  binsize = 10.11, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.22
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2132.1079   -2132.1079   -2218.1908   -2218.1908       333.15       333.15    80788.212    80788.212    1138.1229    1138.1229 
    1000   -2033.2605   -2033.2605   -2119.9699   -2119.9699    335.57447    335.57447    84537.756    84537.756    194.58192    194.58192 
Loop time of 66.645 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.296 ns/day, 18.512 hours/ns, 15.005 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.299     | 65.299     | 65.299     |   0.0 | 97.98
Neigh   | 1.0425     | 1.0425     | 1.0425     |   0.0 |  1.56
Comm    | 0.11641    | 0.11641    | 0.11641    |   0.0 |  0.17
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.16778    | 0.16778    | 0.16778    |   0.0 |  0.25
Other   |            | 0.01876    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12651 ave 12651 max 12651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.65835e+06 ave 1.65835e+06 max 1.65835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1658350
Ave neighs/atom = 829.175
Neighbor list builds = 13
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2033.2605   -2033.2605   -2119.9699   -2119.9699    335.57447    335.57447    84537.756    84537.756    194.58192    194.58192 
    2000   -2039.6683   -2039.6683   -2128.0195   -2128.0195    341.92837    341.92837    84367.306    84367.306    173.70429    173.70429 
Loop time of 81.6295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.058 ns/day, 22.675 hours/ns, 12.250 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.215     | 80.215     | 80.215     |   0.0 | 98.27
Neigh   | 1.0933     | 1.0933     | 1.0933     |   0.0 |  1.34
Comm    | 0.12337    | 0.12337    | 0.12337    |   0.0 |  0.15
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.16352    | 0.16352    | 0.16352    |   0.0 |  0.20
Other   |            | 0.03405    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12719 ave 12719 max 12719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66566e+06 ave 1.66566e+06 max 1.66566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1665664
Ave neighs/atom = 832.832
Neighbor list builds = 14
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2039.6683   -2039.6683   -2128.0195   -2128.0195    341.92837    341.92837    84367.306    84367.306    173.70429    173.70429 
    3000   -2040.7229   -2040.7229    -2126.334    -2126.334    331.32377    331.32377    84426.326    84426.326    126.08839    126.08839 
Loop time of 79.355 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.043 hours/ns, 12.602 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.955     | 76.955     | 76.955     |   0.0 | 96.98
Neigh   | 1.1677     | 1.1677     | 1.1677     |   0.0 |  1.47
Comm    | 0.14663    | 0.14663    | 0.14663    |   0.0 |  0.18
Output  | 0.024779   | 0.024779   | 0.024779   |   0.0 |  0.03
Modify  | 1.0236     | 1.0236     | 1.0236     |   0.0 |  1.29
Other   |            | 0.03774    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12697 ave 12697 max 12697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66214e+06 ave 1.66214e+06 max 1.66214e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1662142
Ave neighs/atom = 831.071
Neighbor list builds = 14
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2040.7229   -2040.7229    -2126.334    -2126.334    331.32377    331.32377    84426.326    84426.326    126.08839    126.08839 
    4000    -2037.253    -2037.253   -2125.2212   -2125.2212    340.44621    340.44621    84736.852    84736.852   -21.912154   -21.912154 
Loop time of 81.1402 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.065 ns/day, 22.539 hours/ns, 12.324 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.021     | 80.021     | 80.021     |   0.0 | 98.62
Neigh   | 0.82936    | 0.82936    | 0.82936    |   0.0 |  1.02
Comm    | 0.12251    | 0.12251    | 0.12251    |   0.0 |  0.15
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.14612    | 0.14612    | 0.14612    |   0.0 |  0.18
Other   |            | 0.02099    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12691 ave 12691 max 12691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.65956e+06 ave 1.65956e+06 max 1.65956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1659564
Ave neighs/atom = 829.782
Neighbor list builds = 13
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) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -2037.253    -2037.253   -2125.2212   -2125.2212    340.44621    340.44621    84736.852    84736.852   -21.912154   -21.912154 
    5000   -2039.4646   -2039.4646   -2125.1365   -2125.1365    331.55903    331.55903    84806.178    84806.178    -107.2462    -107.2462 
Loop time of 95.4087 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.502 hours/ns, 10.481 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.706     | 93.706     | 93.706     |   0.0 | 98.22
Neigh   | 1.3489     | 1.3489     | 1.3489     |   0.0 |  1.41
Comm    | 0.16224    | 0.16224    | 0.16224    |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15924    | 0.15924    | 0.15924    |   0.0 |  0.17
Other   |            | 0.03224    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12653 ave 12653 max 12653 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66073e+06 ave 1.66073e+06 max 1.66073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1660726
Ave neighs/atom = 830.363
Neighbor list builds = 13
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 = 336.152063631363, Press = 66.9328482519755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2039.4646   -2039.4646   -2125.1365   -2125.1365    331.55903    331.55903    84806.178    84806.178    -107.2462    -107.2462 
    6000    -2040.956    -2040.956   -2125.6926   -2125.6926    327.93906    327.93906    84705.115    84705.115   -69.522952   -69.522952 
Loop time of 86.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.998 ns/day, 24.057 hours/ns, 11.547 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.967     | 84.967     | 84.967     |   0.0 | 98.11
Neigh   | 1.3096     | 1.3096     | 1.3096     |   0.0 |  1.51
Comm    | 0.15477    | 0.15477    | 0.15477    |   0.0 |  0.18
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.1331     | 0.1331     | 0.1331     |   0.0 |  0.15
Other   |            | 0.04133    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12747 ave 12747 max 12747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66196e+06 ave 1.66196e+06 max 1.66196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1661964
Ave neighs/atom = 830.982
Neighbor list builds = 14
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 = 334.816127120804, Press = 6.16690111078775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -2040.956    -2040.956   -2125.6926   -2125.6926    327.93906    327.93906    84705.115    84705.115   -69.522952   -69.522952 
    7000   -2036.0264   -2036.0264   -2122.8442   -2122.8442    335.99383    335.99383    84841.917    84841.917   -66.809047   -66.809047 
Loop time of 80.7192 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.070 ns/day, 22.422 hours/ns, 12.389 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.235     | 79.235     | 79.235     |   0.0 | 98.16
Neigh   | 1.1491     | 1.1491     | 1.1491     |   0.0 |  1.42
Comm    | 0.11093    | 0.11093    | 0.11093    |   0.0 |  0.14
Output  | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 |   0.0 |  0.00
Modify  | 0.17751    | 0.17751    | 0.17751    |   0.0 |  0.22
Other   |            | 0.04708    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12639 ave 12639 max 12639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.65392e+06 ave 1.65392e+06 max 1.65392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1653916
Ave neighs/atom = 826.958
Neighbor list builds = 14
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 = 334.558098148454, Press = 7.16064788567823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2036.0264   -2036.0264   -2122.8442   -2122.8442    335.99383    335.99383    84841.917    84841.917   -66.809047   -66.809047 
    8000   -2038.5557   -2038.5557   -2125.9164   -2125.9164    338.09503    338.09503    84612.067    84612.067    26.332712    26.332712 
Loop time of 77.7086 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.112 ns/day, 21.586 hours/ns, 12.869 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.268     | 76.268     | 76.268     |   0.0 | 98.15
Neigh   | 1.1347     | 1.1347     | 1.1347     |   0.0 |  1.46
Comm    | 0.1374     | 0.1374     | 0.1374     |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14718    | 0.14718    | 0.14718    |   0.0 |  0.19
Other   |            | 0.02103    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12729 ave 12729 max 12729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6643e+06 ave 1.6643e+06 max 1.6643e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1664300
Ave neighs/atom = 832.15
Neighbor list builds = 14
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 = 334.447360913362, Press = 1.3230454250376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2038.5557   -2038.5557   -2125.9164   -2125.9164    338.09503    338.09503    84612.067    84612.067    26.332712    26.332712 
    9000   -2041.9267   -2041.9267   -2127.5789   -2127.5789    331.48285    331.48285     84460.03     84460.03    89.263027    89.263027 
Loop time of 79.0852 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.092 ns/day, 21.968 hours/ns, 12.645 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.628     | 77.628     | 77.628     |   0.0 | 98.16
Neigh   | 1.0989     | 1.0989     | 1.0989     |   0.0 |  1.39
Comm    | 0.14635    | 0.14635    | 0.14635    |   0.0 |  0.19
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.19048    | 0.19048    | 0.19048    |   0.0 |  0.24
Other   |            | 0.02172    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12711 ave 12711 max 12711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66178e+06 ave 1.66178e+06 max 1.66178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1661782
Ave neighs/atom = 830.891
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.744303221038, Press = -2.7615396917791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2041.9267   -2041.9267   -2127.5789   -2127.5789    331.48285    331.48285     84460.03     84460.03    89.263027    89.263027 
   10000   -2043.5095   -2043.5095   -2126.4846   -2126.4846     321.1224     321.1224    84358.517    84358.517    133.97174    133.97174 
Loop time of 80.1473 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.078 ns/day, 22.263 hours/ns, 12.477 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.766     | 78.766     | 78.766     |   0.0 | 98.28
Neigh   | 1.0561     | 1.0561     | 1.0561     |   0.0 |  1.32
Comm    | 0.14149    | 0.14149    | 0.14149    |   0.0 |  0.18
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.16299    | 0.16299    | 0.16299    |   0.0 |  0.20
Other   |            | 0.0209     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12711 ave 12711 max 12711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66359e+06 ave 1.66359e+06 max 1.66359e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663586
Ave neighs/atom = 831.793
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.528220799862, Press = -4.79400803451091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2043.5095   -2043.5095   -2126.4846   -2126.4846     321.1224     321.1224    84358.517    84358.517    133.97174    133.97174 
   11000   -2044.4188   -2044.4188   -2127.0958   -2127.0958    319.96874    319.96874    84557.202    84557.202   -15.692416   -15.692416 
Loop time of 85.3692 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.012 ns/day, 23.714 hours/ns, 11.714 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.789     | 83.789     | 83.789     |   0.0 | 98.15
Neigh   | 1.2354     | 1.2354     | 1.2354     |   0.0 |  1.45
Comm    | 0.15892    | 0.15892    | 0.15892    |   0.0 |  0.19
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.16482    | 0.16482    | 0.16482    |   0.0 |  0.19
Other   |            | 0.02071    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12711 ave 12711 max 12711 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66171e+06 ave 1.66171e+06 max 1.66171e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1661710
Ave neighs/atom = 830.855
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.105329216211, Press = -5.7266931401328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2044.4188   -2044.4188   -2127.0958   -2127.0958    319.96874    319.96874    84557.202    84557.202   -15.692416   -15.692416 
   12000   -2038.4909   -2038.4909   -2122.5033   -2122.5033    325.13682    325.13682    84916.592    84916.592   -153.94753   -153.94753 
Loop time of 79.7968 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.166 hours/ns, 12.532 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.271     | 78.271     | 78.271     |   0.0 | 98.09
Neigh   | 1.2224     | 1.2224     | 1.2224     |   0.0 |  1.53
Comm    | 0.1324     | 0.1324     | 0.1324     |   0.0 |  0.17
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12854    | 0.12854    | 0.12854    |   0.0 |  0.16
Other   |            | 0.04209    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12643 ave 12643 max 12643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.64863e+06 ave 1.64863e+06 max 1.64863e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1648632
Ave neighs/atom = 824.316
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.756321483177, Press = -7.17627838243748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2038.4909   -2038.4909   -2122.5033   -2122.5033    325.13682    325.13682    84916.592    84916.592   -153.94753   -153.94753 
   13000   -2034.4588   -2034.4588   -2122.0488   -2122.0488    338.98214    338.98214    85001.731    85001.731   -144.53245   -144.53245 
Loop time of 89.102 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.970 ns/day, 24.751 hours/ns, 11.223 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.556     | 87.556     | 87.556     |   0.0 | 98.27
Neigh   | 1.1987     | 1.1987     | 1.1987     |   0.0 |  1.35
Comm    | 0.12428    | 0.12428    | 0.12428    |   0.0 |  0.14
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.20196    | 0.20196    | 0.20196    |   0.0 |  0.23
Other   |            | 0.02073    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12589 ave 12589 max 12589 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6437e+06 ave 1.6437e+06 max 1.6437e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1643698
Ave neighs/atom = 821.849
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.803590565789, Press = -4.57410736880844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2034.4588   -2034.4588   -2122.0488   -2122.0488    338.98214    338.98214    85001.731    85001.731   -144.53245   -144.53245 
   14000   -2037.7083   -2037.7083   -2126.4049   -2126.4049    343.26519    343.26519    84698.385    84698.385   -18.891485   -18.891485 
Loop time of 87.772 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.984 ns/day, 24.381 hours/ns, 11.393 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.163     | 86.163     | 86.163     |   0.0 | 98.17
Neigh   | 1.1899     | 1.1899     | 1.1899     |   0.0 |  1.36
Comm    | 0.1539     | 0.1539     | 0.1539     |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24477    | 0.24477    | 0.24477    |   0.0 |  0.28
Other   |            | 0.02081    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12663 ave 12663 max 12663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.65741e+06 ave 1.65741e+06 max 1.65741e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1657410
Ave neighs/atom = 828.705
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.073615845939, Press = -2.01985185406299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2037.7083   -2037.7083   -2126.4049   -2126.4049    343.26519    343.26519    84698.385    84698.385   -18.891485   -18.891485 
   15000   -2042.0363   -2042.0363   -2127.3588   -2127.3588    330.20687    330.20687    84411.508    84411.508     118.1966     118.1966 
Loop time of 79.3614 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.045 hours/ns, 12.601 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.862     | 77.862     | 77.862     |   0.0 | 98.11
Neigh   | 1.1813     | 1.1813     | 1.1813     |   0.0 |  1.49
Comm    | 0.13906    | 0.13906    | 0.13906    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.15748    | 0.15748    | 0.15748    |   0.0 |  0.20
Other   |            | 0.02132    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12715 ave 12715 max 12715 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66357e+06 ave 1.66357e+06 max 1.66357e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1663570
Ave neighs/atom = 831.785
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.896896487361, Press = -1.04432543532938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2042.0363   -2042.0363   -2127.3588   -2127.3588    330.20687    330.20687    84411.508    84411.508     118.1966     118.1966 
   16000   -2039.7719   -2039.7719   -2126.6328   -2126.6328    336.16083    336.16083     84647.54     84647.54   -18.069669   -18.069669 
Loop time of 80.3394 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.075 ns/day, 22.316 hours/ns, 12.447 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.022     | 79.022     | 79.022     |   0.0 | 98.36
Neigh   | 0.95988    | 0.95988    | 0.95988    |   0.0 |  1.19
Comm    | 0.12542    | 0.12542    | 0.12542    |   0.0 |  0.16
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18484    | 0.18484    | 0.18484    |   0.0 |  0.23
Other   |            | 0.04695    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12721 ave 12721 max 12721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.65891e+06 ave 1.65891e+06 max 1.65891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1658906
Ave neighs/atom = 829.453
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.991461207478, Press = -1.32028529043816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2039.7719   -2039.7719   -2126.6328   -2126.6328    336.16083    336.16083     84647.54     84647.54   -18.069669   -18.069669 
   17000   -2039.4737   -2039.4737    -2124.613    -2124.613     329.4976     329.4976    84526.698    84526.698    82.517094    82.517094 
Loop time of 81.53 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.060 ns/day, 22.647 hours/ns, 12.265 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.076     | 80.076     | 80.076     |   0.0 | 98.22
Neigh   | 1.1513     | 1.1513     | 1.1513     |   0.0 |  1.41
Comm    | 0.13991    | 0.13991    | 0.13991    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14172    | 0.14172    | 0.14172    |   0.0 |  0.17
Other   |            | 0.0208     |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12673 ave 12673 max 12673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66092e+06 ave 1.66092e+06 max 1.66092e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1660920
Ave neighs/atom = 830.46
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.969961202893, Press = -0.809982693494966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2039.4737   -2039.4737    -2124.613    -2124.613     329.4976     329.4976    84526.698    84526.698    82.517094    82.517094 
   18000   -2036.4668   -2036.4668   -2124.2449   -2124.2449     339.7101     339.7101    84369.341    84369.341    235.08526    235.08526 
Loop time of 78.4316 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.102 ns/day, 21.787 hours/ns, 12.750 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.961     | 76.961     | 76.961     |   0.0 | 98.12
Neigh   | 1.1488     | 1.1488     | 1.1488     |   0.0 |  1.46
Comm    | 0.16481    | 0.16481    | 0.16481    |   0.0 |  0.21
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13665    | 0.13665    | 0.13665    |   0.0 |  0.17
Other   |            | 0.02075    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12705 ave 12705 max 12705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66491e+06 ave 1.66491e+06 max 1.66491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1664912
Ave neighs/atom = 832.456
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.04207973171, Press = -0.336947227902562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2036.4668   -2036.4668   -2124.2449   -2124.2449     339.7101     339.7101    84369.341    84369.341    235.08526    235.08526 
   19000   -2038.4349   -2038.4349   -2124.7513   -2124.7513    334.05328    334.05328    84345.851    84345.851    212.17559    212.17559 
Loop time of 77.7892 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.111 ns/day, 21.608 hours/ns, 12.855 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.391     | 76.391     | 76.391     |   0.0 | 98.20
Neigh   | 1.0955     | 1.0955     | 1.0955     |   0.0 |  1.41
Comm    | 0.12348    | 0.12348    | 0.12348    |   0.0 |  0.16
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15744    | 0.15744    | 0.15744    |   0.0 |  0.20
Other   |            | 0.02148    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12683 ave 12683 max 12683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66567e+06 ave 1.66567e+06 max 1.66567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1665672
Ave neighs/atom = 832.836
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.111343368599, Press = 0.291034740971377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2038.4349   -2038.4349   -2124.7513   -2124.7513    334.05328    334.05328    84345.851    84345.851    212.17559    212.17559 
   20000   -2039.5497   -2039.5497   -2126.0213   -2126.0213    334.65406    334.65406    84399.559    84399.559    154.10056    154.10056 
Loop time of 74.2324 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.164 ns/day, 20.620 hours/ns, 13.471 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.918     | 72.918     | 72.918     |   0.0 | 98.23
Neigh   | 0.98174    | 0.98174    | 0.98174    |   0.0 |  1.32
Comm    | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.17
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15718    | 0.15718    | 0.15718    |   0.0 |  0.21
Other   |            | 0.05283    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12707 ave 12707 max 12707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66631e+06 ave 1.66631e+06 max 1.66631e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666314
Ave neighs/atom = 833.157
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
84653.5009668872

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0