# 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 2.850997865200043*${_u_distance}
variable latticeconst_converted equal 2.850997865200043*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85099786520004
Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979
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 (28.509979 28.509979 28.509979)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23173.4489947895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*1*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.4489947895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.4489947895 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8479.084    -8479.084   -8559.9991   -8559.9991       313.15       313.15    23173.449    23173.449     3729.574     3729.574 
    1000   -8404.9617   -8404.9617   -8487.9549   -8487.9549    321.19224    321.19224    23457.711    23457.711     2095.747     2095.747 
Loop time of 45.9197 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.882 ns/day, 12.755 hours/ns, 21.777 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.796     | 45.796     | 45.796     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026223   | 0.026223   | 0.026223   |   0.0 |  0.06
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.086342   | 0.086342   | 0.086342   |   0.0 |  0.19
Other   |            | 0.01118    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8404.9617   -8404.9617   -8487.9549   -8487.9549    321.19224    321.19224    23457.711    23457.711     2095.747     2095.747 
    2000   -8399.0742   -8399.0742   -8481.4103   -8481.4103    318.64932    318.64932    23490.368    23490.368    1381.8021    1381.8021 
Loop time of 47.5292 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.818 ns/day, 13.203 hours/ns, 21.040 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.316     | 47.316     | 47.316     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066629   | 0.066629   | 0.066629   |   0.0 |  0.14
Output  | 5.41e-05   | 5.41e-05   | 5.41e-05   |   0.0 |  0.00
Modify  | 0.13525    | 0.13525    | 0.13525    |   0.0 |  0.28
Other   |            | 0.011      |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215990.0 ave      215990 max      215990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215990
Ave neighs/atom = 107.99500
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8399.0742   -8399.0742   -8481.4103   -8481.4103    318.64932    318.64932    23490.368    23490.368    1381.8021    1381.8021 
    3000   -8405.6368   -8405.6368   -8483.5064   -8483.5064    301.36367    301.36367    23480.456    23480.456    1394.0977    1394.0977 
Loop time of 43.9048 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.968 ns/day, 12.196 hours/ns, 22.777 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.703     | 43.703     | 43.703     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025749   | 0.025749   | 0.025749   |   0.0 |  0.06
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.15549    | 0.15549    | 0.15549    |   0.0 |  0.35
Other   |            | 0.02008    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214892.0 ave      214892 max      214892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214892
Ave neighs/atom = 107.44600
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8405.6368   -8405.6368   -8483.5064   -8483.5064    301.36367    301.36367    23480.456    23480.456    1394.0977    1394.0977 
    4000   -8400.5421   -8400.5421   -8480.4523   -8480.4523    309.26047    309.26047    23489.266    23489.266    1791.9153    1791.9153 
Loop time of 44.6227 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.936 ns/day, 12.395 hours/ns, 22.410 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.43      | 44.43      | 44.43      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026113   | 0.026113   | 0.026113   |   0.0 |  0.06
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.14594    | 0.14594    | 0.14594    |   0.0 |  0.33
Other   |            | 0.02102    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215290.0 ave      215290 max      215290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215290
Ave neighs/atom = 107.64500
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8400.5421   -8400.5421   -8480.4523   -8480.4523    309.26047    309.26047    23489.266    23489.266    1791.9153    1791.9153 
    5000   -8402.3988   -8402.3988   -8483.4209   -8483.4209    313.56403    313.56403    23488.358    23488.358    1128.1719    1128.1719 
Loop time of 44.8697 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.926 ns/day, 12.464 hours/ns, 22.287 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.65      | 44.65      | 44.65      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025807   | 0.025807   | 0.025807   |   0.0 |  0.06
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.18242    | 0.18242    | 0.18242    |   0.0 |  0.41
Other   |            | 0.01107    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214996.0 ave      214996 max      214996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214996
Ave neighs/atom = 107.49800
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 = 307.381847835414, Press = -125.171083858726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8402.3988   -8402.3988   -8483.4209   -8483.4209    313.56403    313.56403    23488.358    23488.358    1128.1719    1128.1719 
    6000    -8407.083    -8407.083   -8483.8227   -8483.8227    296.99076    296.99076    23467.543    23467.543    2251.0715    2251.0715 
Loop time of 45.9481 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.691     | 45.691     | 45.691     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045978   | 0.045978   | 0.045978   |   0.0 |  0.10
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.1998     | 0.1998     | 0.1998     |   0.0 |  0.43
Other   |            | 0.01088    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215678.0 ave      215678 max      215678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215678
Ave neighs/atom = 107.83900
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 = 311.968824548129, Press = -12.262712236526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8407.083    -8407.083   -8483.8227   -8483.8227    296.99076    296.99076    23467.543    23467.543    2251.0715    2251.0715 
    7000   -8400.2252   -8400.2252   -8482.8847   -8482.8847    319.90096    319.90096    23457.816    23457.816    3824.8356    3824.8356 
Loop time of 46.9358 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.038 hours/ns, 21.306 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.726     | 46.726     | 46.726     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026347   | 0.026347   | 0.026347   |   0.0 |  0.06
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.15271    | 0.15271    | 0.15271    |   0.0 |  0.33
Other   |            | 0.03095    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215540.0 ave      215540 max      215540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215540
Ave neighs/atom = 107.77000
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 = 311.473869756475, Press = 2.55059322554786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8400.2252   -8400.2252   -8482.8847   -8482.8847    319.90096    319.90096    23457.816    23457.816    3824.8356    3824.8356 
    8000   -8402.6145   -8402.6145    -8483.409    -8483.409    312.68313    312.68313    23455.768    23455.768    3737.8866    3737.8866 
Loop time of 46.9982 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.838 ns/day, 13.055 hours/ns, 21.277 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.778     | 46.778     | 46.778     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03616    | 0.03616    | 0.03616    |   0.0 |  0.08
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.1712     | 0.1712     | 0.1712     |   0.0 |  0.36
Other   |            | 0.01309    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215968.0 ave      215968 max      215968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215968
Ave neighs/atom = 107.98400
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 = 312.085223672902, Press = -2.63119044293978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8402.6145   -8402.6145    -8483.409    -8483.409    312.68313    312.68313    23455.768    23455.768    3737.8866    3737.8866 
    9000   -8403.3757   -8403.3757   -8486.2259   -8486.2259    320.63857    320.63857    23475.393    23475.393    1423.3051    1423.3051 
Loop time of 47.1416 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.833 ns/day, 13.095 hours/ns, 21.213 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    | 46.925     | 46.925     | 46.925     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055965   | 0.055965   | 0.055965   |   0.0 |  0.12
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.14935    | 0.14935    | 0.14935    |   0.0 |  0.32
Other   |            | 0.01086    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215836.0 ave      215836 max      215836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215836
Ave neighs/atom = 107.91800
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 = 313.099585409441, Press = -5.58742569542382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8403.3757   -8403.3757   -8486.2259   -8486.2259    320.63857    320.63857    23475.393    23475.393    1423.3051    1423.3051 
   10000     -8401.18     -8401.18   -8483.2182   -8483.2182    317.49616    317.49616    23482.997    23482.997    1645.0057    1645.0057 
Loop time of 45.4275 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.902 ns/day, 12.619 hours/ns, 22.013 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.239     | 45.239     | 45.239     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027637   | 0.027637   | 0.027637   |   0.0 |  0.06
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.33
Other   |            | 0.01095    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215858.0 ave      215858 max      215858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215858
Ave neighs/atom = 107.92900
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 = 313.021123829895, Press = -9.58830859506582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000     -8401.18     -8401.18   -8483.2182   -8483.2182    317.49616    317.49616    23482.997    23482.997    1645.0057    1645.0057 
   11000   -8400.8249   -8400.8249   -8482.4884   -8482.4884    316.04622    316.04622    23497.851    23497.851    465.10392    465.10392 
Loop time of 48.6063 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.778 ns/day, 13.502 hours/ns, 20.573 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.37      | 48.37      | 48.37      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075644   | 0.075644   | 0.075644   |   0.0 |  0.16
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.12971    | 0.12971    | 0.12971    |   0.0 |  0.27
Other   |            | 0.03102    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215530.0 ave      215530 max      215530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215530
Ave neighs/atom = 107.76500
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 = 312.981776244458, Press = -5.78324556962502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8400.8249   -8400.8249   -8482.4884   -8482.4884    316.04622    316.04622    23497.851    23497.851    465.10392    465.10392 
   12000   -8404.1448   -8404.1448   -8482.9564   -8482.9564    305.00885    305.00885    23490.954    23490.954    838.74753    838.74753 
Loop time of 39.0777 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.211 ns/day, 10.855 hours/ns, 25.590 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.858     | 38.858     | 38.858     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026024   | 0.026024   | 0.026024   |   0.0 |  0.07
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.18246    | 0.18246    | 0.18246    |   0.0 |  0.47
Other   |            | 0.01092    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214938.0 ave      214938 max      214938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214938
Ave neighs/atom = 107.46900
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 = 313.336118253439, Press = -4.50699029897419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8404.1448   -8404.1448   -8482.9564   -8482.9564    305.00885    305.00885    23490.954    23490.954    838.74753    838.74753 
   13000   -8401.5861   -8401.5861   -8481.8014   -8481.8014    310.44154    310.44154     23500.18     23500.18     642.0072     642.0072 
Loop time of 41.3243 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.091 ns/day, 11.479 hours/ns, 24.199 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.157     | 41.157     | 41.157     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026183   | 0.026183   | 0.026183   |   0.0 |  0.06
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.11018    | 0.11018    | 0.11018    |   0.0 |  0.27
Other   |            | 0.03088    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215238.0 ave      215238 max      215238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215238
Ave neighs/atom = 107.61900
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 = 313.423178865676, Press = -3.8429357872771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8401.5861   -8401.5861   -8481.8014   -8481.8014    310.44154    310.44154     23500.18     23500.18     642.0072     642.0072 
   14000   -8402.8302   -8402.8302   -8483.6616   -8483.6616    312.82573    312.82573    23498.304    23498.304     293.4587     293.4587 
Loop time of 39.9413 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.163 ns/day, 11.095 hours/ns, 25.037 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    | 39.784     | 39.784     | 39.784     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026109   | 0.026109   | 0.026109   |   0.0 |  0.07
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.11975    | 0.11975    | 0.11975    |   0.0 |  0.30
Other   |            | 0.01105    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215032.0 ave      215032 max      215032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215032
Ave neighs/atom = 107.51600
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 = 313.081493507592, Press = -2.9929473275584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8402.8302   -8402.8302   -8483.6616   -8483.6616    312.82573    312.82573    23498.304    23498.304     293.4587     293.4587 
   15000   -8404.2332   -8404.2332   -8485.9302   -8485.9302    316.17597    316.17597    23496.126    23496.126    170.88066    170.88066 
Loop time of 40.255 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.146 ns/day, 11.182 hours/ns, 24.842 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.031     | 40.031     | 40.031     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053579   | 0.053579   | 0.053579   |   0.0 |  0.13
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.15976    | 0.15976    | 0.15976    |   0.0 |  0.40
Other   |            | 0.01103    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215494.0 ave      215494 max      215494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215494
Ave neighs/atom = 107.74700
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 = 313.040671468972, Press = -4.04149525497439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8404.2332   -8404.2332   -8485.9302   -8485.9302    316.17597    316.17597    23496.126    23496.126    170.88066    170.88066 
   16000   -8399.8646   -8399.8646    -8483.335    -8483.335    323.03879    323.03879    23501.371    23501.371    239.05766    239.05766 
Loop time of 43.1763 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.001 ns/day, 11.993 hours/ns, 23.161 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.924     | 42.924     | 42.924     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071567   | 0.071567   | 0.071567   |   0.0 |  0.17
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.168      | 0.168      | 0.168      |   0.0 |  0.39
Other   |            | 0.01225    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215838.0 ave      215838 max      215838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215838
Ave neighs/atom = 107.91900
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 = 313.260363110582, Press = -1.14294138005978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8399.8646   -8399.8646    -8483.335    -8483.335    323.03879    323.03879    23501.371    23501.371    239.05766    239.05766 
   17000   -8404.0653   -8404.0653   -8484.4299   -8484.4299     311.0195     311.0195    23481.586    23481.586    1311.6141    1311.6141 
Loop time of 37.8427 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.283 ns/day, 10.512 hours/ns, 26.425 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.681     | 37.681     | 37.681     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045865   | 0.045865   | 0.045865   |   0.0 |  0.12
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.1051     | 0.1051     | 0.1051     |   0.0 |  0.28
Other   |            | 0.01087    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215166.0 ave      215166 max      215166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215166
Ave neighs/atom = 107.58300
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 = 313.387568622302, Press = -0.710662248593179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8404.0653   -8404.0653   -8484.4299   -8484.4299     311.0195     311.0195    23481.586    23481.586    1311.6141    1311.6141 
   18000   -8398.5306   -8398.5306   -8483.5686   -8483.5686    329.10558    329.10558    23468.115    23468.115    2659.6244    2659.6244 
Loop time of 40.1892 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.150 ns/day, 11.164 hours/ns, 24.882 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.981     | 39.981     | 39.981     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025913   | 0.025913   | 0.025913   |   0.0 |  0.06
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.15183    | 0.15183    | 0.15183    |   0.0 |  0.38
Other   |            | 0.03084    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215368.0 ave      215368 max      215368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215368
Ave neighs/atom = 107.68400
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 = 313.428881715607, Press = 0.551622442502529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8398.5306   -8398.5306   -8483.5686   -8483.5686    329.10558    329.10558    23468.115    23468.115    2659.6244    2659.6244 
   19000   -8403.5405   -8403.5405   -8483.0866   -8483.0866    307.85168    307.85168    23460.121    23460.121    3220.7985    3220.7985 
Loop time of 41.618 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.076 ns/day, 11.561 hours/ns, 24.028 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.439     | 41.439     | 41.439     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041342   | 0.041342   | 0.041342   |   0.0 |  0.10
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.30
Other   |            | 0.01089    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215552.0 ave      215552 max      215552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215552
Ave neighs/atom = 107.77600
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 = 313.593670941292, Press = -0.705950365180799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.5405   -8403.5405   -8483.0866   -8483.0866    307.85168    307.85168    23460.121    23460.121    3220.7985    3220.7985 
   20000   -8401.9003   -8401.9003   -8485.0486   -8485.0486    321.79247    321.79247     23477.17     23477.17    1637.0655    1637.0655 
Loop time of 41.4212 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.086 ns/day, 11.506 hours/ns, 24.142 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.274     | 41.274     | 41.274     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026084   | 0.026084   | 0.026084   |   0.0 |  0.06
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.11022    | 0.11022    | 0.11022    |   0.0 |  0.27
Other   |            | 0.01115    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215660.0 ave      215660 max      215660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215660
Ave neighs/atom = 107.83000
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 = 313.550688072691, Press = -1.08198484756486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8401.9003   -8401.9003   -8485.0486   -8485.0486    321.79247    321.79247     23477.17     23477.17    1637.0655    1637.0655 
   21000   -8404.2491   -8404.2491   -8486.1022   -8486.1022    316.77978    316.77978     23481.77     23481.77    813.42446    813.42446 
Loop time of 40.3333 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.142 ns/day, 11.204 hours/ns, 24.793 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.206     | 40.206     | 40.206     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026168   | 0.026168   | 0.026168   |   0.0 |  0.06
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.089638   | 0.089638   | 0.089638   |   0.0 |  0.22
Other   |            | 0.0117     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215664.0 ave      215664 max      215664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215664
Ave neighs/atom = 107.83200
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 = 313.303511893565, Press = -2.00901513238852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8404.2491   -8404.2491   -8486.1022   -8486.1022    316.77978    316.77978     23481.77     23481.77    813.42446    813.42446 
   22000   -8404.1659   -8404.1659   -8484.8264   -8484.8264    312.16454    312.16454    23489.738    23489.738    555.01461    555.01461 
Loop time of 39.9529 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.163 ns/day, 11.098 hours/ns, 25.029 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.766     | 39.766     | 39.766     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046336   | 0.046336   | 0.046336   |   0.0 |  0.12
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.12965    | 0.12965    | 0.12965    |   0.0 |  0.32
Other   |            | 0.01086    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215432.0 ave      215432 max      215432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215432
Ave neighs/atom = 107.71600
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 = 313.257778352303, Press = -2.05498208757826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8404.1659   -8404.1659   -8484.8264   -8484.8264    312.16454    312.16454    23489.738    23489.738    555.01461    555.01461 
   23000   -8404.7512   -8404.7512   -8484.1713   -8484.1713    307.36408    307.36408    23485.029    23485.029    1047.2214    1047.2214 
Loop time of 42.5957 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.028 ns/day, 11.832 hours/ns, 23.477 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.369     | 42.369     | 42.369     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066121   | 0.066121   | 0.066121   |   0.0 |  0.16
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.30
Other   |            | 0.03097    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215202.0 ave      215202 max      215202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215202
Ave neighs/atom = 107.60100
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 = 313.187215831459, Press = -2.48008693968567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8404.7512   -8404.7512   -8484.1713   -8484.1713    307.36408    307.36408    23485.029    23485.029    1047.2214    1047.2214 
   24000    -8400.425    -8400.425   -8482.3223   -8482.3223    316.95077    316.95077    23497.085    23497.085    741.78422    741.78422 
Loop time of 39.0046 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.215 ns/day, 10.835 hours/ns, 25.638 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.825     | 38.825     | 38.825     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04605    | 0.04605    | 0.04605    |   0.0 |  0.12
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.091786   | 0.091786   | 0.091786   |   0.0 |  0.24
Other   |            | 0.04132    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215410.0 ave      215410 max      215410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215410
Ave neighs/atom = 107.70500
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 = 313.199692424521, Press = -2.05897802919206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -8400.425    -8400.425   -8482.3223   -8482.3223    316.95077    316.95077    23497.085    23497.085    741.78422    741.78422 
   25000   -8405.3808   -8405.3808   -8485.3182   -8485.3182    309.36615    309.36615    23482.256    23482.256    1327.2705    1327.2705 
Loop time of 41.3808 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.088 ns/day, 11.495 hours/ns, 24.166 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.213     | 41.213     | 41.213     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026856   | 0.026856   | 0.026856   |   0.0 |  0.06
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.1102     | 0.1102     | 0.1102     |   0.0 |  0.27
Other   |            | 0.031      |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215366.0 ave      215366 max      215366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215366
Ave neighs/atom = 107.68300
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 = 313.095291950021, Press = -0.971669121182034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8405.3808   -8405.3808   -8485.3182   -8485.3182    309.36615    309.36615    23482.256    23482.256    1327.2705    1327.2705 
   26000    -8402.287    -8402.287   -8483.0586   -8483.0586    312.59425    312.59425    23483.132    23483.132     1733.827     1733.827 
Loop time of 43.8439 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.971 ns/day, 12.179 hours/ns, 22.808 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    | 43.697     | 43.697     | 43.697     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025834   | 0.025834   | 0.025834   |   0.0 |  0.06
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.10973    | 0.10973    | 0.10973    |   0.0 |  0.25
Other   |            | 0.01088    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      216016.0 ave      216016 max      216016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216016
Ave neighs/atom = 108.00800
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 = 313.029280785858, Press = -1.14037463567433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -8402.287    -8402.287   -8483.0586   -8483.0586    312.59425    312.59425    23483.132    23483.132     1733.827     1733.827 
   27000   -8395.3799   -8395.3799   -8478.9623   -8478.9623    323.47237    323.47237    23481.818    23481.818    3053.6397    3053.6397 
Loop time of 40.6227 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.127 ns/day, 11.284 hours/ns, 24.617 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.394     | 40.394     | 40.394     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065971   | 0.065971   | 0.065971   |   0.0 |  0.16
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.15127    | 0.15127    | 0.15127    |   0.0 |  0.37
Other   |            | 0.01117    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      215610.0 ave      215610 max      215610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215610
Ave neighs/atom = 107.80500
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23504.1309437184

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0