# 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 2.863645806908607*${_u_distance}
variable latticeconst_converted equal 2.863645806908607*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364580690861
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
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 (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_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 23483.2338195995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2338195995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2338195995 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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    -8504.672    -8504.672   -8580.4194   -8580.4194       293.15       293.15    23483.234    23483.234    3445.2758    3445.2758 
    1000   -8425.4105   -8425.4105   -8498.3192   -8498.3192    282.16452    282.16452    23696.092    23696.092    2427.2187    2427.2187 
Loop time of 85.2679 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.013 ns/day, 23.686 hours/ns, 11.728 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.128     | 85.128     | 85.128     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025767   | 0.025767   | 0.025767   |   0.0 |  0.03
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.10348    | 0.10348    | 0.10348    |   0.0 |  0.12
Other   |            | 0.01073    |            |       |  0.01

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   -8425.4105   -8425.4105   -8498.3192   -8498.3192    282.16452    282.16452    23696.092    23696.092    2427.2187    2427.2187 
    2000   -8425.8525   -8425.8525   -8500.5356   -8500.5356    289.03135    289.03135    23728.076    23728.076   -120.53051   -120.53051 
Loop time of 87.6352 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.986 ns/day, 24.343 hours/ns, 11.411 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.494     | 87.494     | 87.494     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046      | 0.046      | 0.046      |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.084327   | 0.084327   | 0.084327   |   0.0 |  0.10
Other   |            | 0.01073    |            |       |  0.01

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:      212984.0 ave      212984 max      212984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212984
Ave neighs/atom = 106.49200
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   -8425.8525   -8425.8525   -8500.5356   -8500.5356    289.03135    289.03135    23728.076    23728.076   -120.53051   -120.53051 
    3000   -8427.1775   -8427.1775   -8498.5606   -8498.5606       276.26       276.26    23743.382    23743.382   -1051.2046   -1051.2046 
Loop time of 82.8727 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.043 ns/day, 23.020 hours/ns, 12.067 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.752     | 82.752     | 82.752     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025972   | 0.025972   | 0.025972   |   0.0 |  0.03
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.084461   | 0.084461   | 0.084461   |   0.0 |  0.10
Other   |            | 0.01071    |            |       |  0.01

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:      213152.0 ave      213152 max      213152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213152
Ave neighs/atom = 106.57600
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   -8427.1775   -8427.1775   -8498.5606   -8498.5606       276.26       276.26    23743.382    23743.382   -1051.2046   -1051.2046 
    4000   -8424.5266   -8424.5266   -8502.2909   -8502.2909    300.95584    300.95584    23763.818    23763.818   -2761.0585   -2761.0585 
Loop time of 83.4521 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.035 ns/day, 23.181 hours/ns, 11.983 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.291     | 83.291     | 83.291     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026218   | 0.026218   | 0.026218   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.10398    | 0.10398    | 0.10398    |   0.0 |  0.12
Other   |            | 0.031      |            |       |  0.04

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:      212644.0 ave      212644 max      212644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212644
Ave neighs/atom = 106.32200
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   -8424.5266   -8424.5266   -8502.2909   -8502.2909    300.95584    300.95584    23763.818    23763.818   -2761.0585   -2761.0585 
    5000   -8427.4864   -8427.4864    -8501.279    -8501.279    285.58502    285.58502    23756.252    23756.252   -2259.5039   -2259.5039 
Loop time of 80.2429 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.077 ns/day, 22.290 hours/ns, 12.462 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.12      | 80.12      | 80.12      |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025888   | 0.025888   | 0.025888   |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.086014   | 0.086014   | 0.086014   |   0.0 |  0.11
Other   |            | 0.01088    |            |       |  0.01

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:      212748.0 ave      212748 max      212748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212748
Ave neighs/atom = 106.37400
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 = 293.426179233544, Press = -146.954937975901
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   -8427.4864   -8427.4864    -8501.279    -8501.279    285.58502    285.58502    23756.252    23756.252   -2259.5039   -2259.5039 
    6000   -8425.3913   -8425.3913   -8501.9006   -8501.9006    296.09906    296.09906    23742.056    23742.056   -1314.0748   -1314.0748 
Loop time of 85.1938 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.014 ns/day, 23.665 hours/ns, 11.738 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    | 85.036     | 85.036     | 85.036     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02871    | 0.02871    | 0.02871    |   0.0 |  0.03
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.11846    | 0.11846    | 0.11846    |   0.0 |  0.14
Other   |            | 0.01088    |            |       |  0.01

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:      212906.0 ave      212906 max      212906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212906
Ave neighs/atom = 106.45300
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 = 291.843087341705, Press = -16.5205978373248
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   -8425.3913   -8425.3913   -8501.9006   -8501.9006    296.09906    296.09906    23742.056    23742.056   -1314.0748   -1314.0748 
    7000   -8427.8706   -8427.8706   -8501.4459   -8501.4459    284.74382    284.74382    23718.895    23718.895    275.15856    275.15856 
Loop time of 82.2466 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.050 ns/day, 22.846 hours/ns, 12.159 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.101     | 82.101     | 82.101     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046064   | 0.046064   | 0.046064   |   0.0 |  0.06
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.088352   | 0.088352   | 0.088352   |   0.0 |  0.11
Other   |            | 0.01086    |            |       |  0.01

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:      212900.0 ave      212900 max      212900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212900
Ave neighs/atom = 106.45000
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 = 292.413697924065, Press = -12.5007896059388
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   -8427.8706   -8427.8706   -8501.4459   -8501.4459    284.74382    284.74382    23718.895    23718.895    275.15856    275.15856 
    8000   -8424.9792   -8424.9792   -8501.5832   -8501.5832    296.46517    296.46517    23707.776    23707.776    1292.5014    1292.5014 
Loop time of 80.3321 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.076 ns/day, 22.314 hours/ns, 12.448 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.185     | 80.185     | 80.185     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026293   | 0.026293   | 0.026293   |   0.0 |  0.03
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.10963    | 0.10963    | 0.10963    |   0.0 |  0.14
Other   |            | 0.01097    |            |       |  0.01

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:      213244.0 ave      213244 max      213244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213244
Ave neighs/atom = 106.62200
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 = 292.764477645028, Press = -11.4367968410903
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   -8424.9792   -8424.9792   -8501.5832   -8501.5832    296.46517    296.46517    23707.776    23707.776    1292.5014    1292.5014 
    9000   -8428.5066   -8428.5066   -8504.6105   -8504.6105    294.52989    294.52989    23663.669    23663.669    3879.3869    3879.3869 
Loop time of 82.7445 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.044 ns/day, 22.985 hours/ns, 12.085 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.588     | 82.588     | 82.588     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026065   | 0.026065   | 0.026065   |   0.0 |  0.03
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.11959    | 0.11959    | 0.11959    |   0.0 |  0.14
Other   |            | 0.0109     |            |       |  0.01

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:      213386.0 ave      213386 max      213386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213386
Ave neighs/atom = 106.69300
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 = 292.725690411478, Press = -4.66437930133239
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   -8428.5066   -8428.5066   -8504.6105   -8504.6105    294.52989    294.52989    23663.669    23663.669    3879.3869    3879.3869 
   10000   -8423.7352   -8423.7352   -8500.1285   -8500.1285    295.65015    295.65015     23693.95     23693.95    2454.9933    2454.9933 
Loop time of 81.3502 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.062 ns/day, 22.597 hours/ns, 12.293 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.177     | 81.177     | 81.177     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045871   | 0.045871   | 0.045871   |   0.0 |  0.06
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.11635    | 0.11635    | 0.11635    |   0.0 |  0.14
Other   |            | 0.01089    |            |       |  0.01

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:      214332.0 ave      214332 max      214332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214332
Ave neighs/atom = 107.16600
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 = 292.727581133483, Press = 8.09349340591932
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   -8423.7352   -8423.7352   -8500.1285   -8500.1285    295.65015    295.65015     23693.95     23693.95    2454.9933    2454.9933 
   11000   -8423.6646   -8423.6646   -8502.0886   -8502.0886    303.50915    303.50915    23712.309    23712.309    1003.8864    1003.8864 
Loop time of 81.5485 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.059 ns/day, 22.652 hours/ns, 12.263 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.38      | 81.38      | 81.38      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046937   | 0.046937   | 0.046937   |   0.0 |  0.06
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.11069    | 0.11069    | 0.11069    |   0.0 |  0.14
Other   |            | 0.01123    |            |       |  0.01

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:      213406.0 ave      213406 max      213406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213406
Ave neighs/atom = 106.70300
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 = 292.878526980475, Press = 6.54041751391815
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   -8423.6646   -8423.6646   -8502.0886   -8502.0886    303.50915    303.50915    23712.309    23712.309    1003.8864    1003.8864 
   12000    -8428.789    -8428.789    -8503.039    -8503.039    287.35502    287.35502    23725.517    23725.517   -416.63205   -416.63205 
Loop time of 78.8604 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.096 ns/day, 21.906 hours/ns, 12.681 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.692     | 78.692     | 78.692     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046014   | 0.046014   | 0.046014   |   0.0 |  0.06
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.091126   | 0.091126   | 0.091126   |   0.0 |  0.12
Other   |            | 0.03098    |            |       |  0.04

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:      213440.0 ave      213440 max      213440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213440
Ave neighs/atom = 106.72000
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 = 292.733403983218, Press = 9.48252202956695
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    -8428.789    -8428.789    -8503.039    -8503.039    287.35502    287.35502    23725.517    23725.517   -416.63205   -416.63205 
   13000   -8424.5776   -8424.5776   -8501.6234   -8501.6234    298.17512    298.17512    23734.868    23734.868   -572.40864   -572.40864 
Loop time of 81.3035 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.063 ns/day, 22.584 hours/ns, 12.300 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.157     | 81.157     | 81.157     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025939   | 0.025939   | 0.025939   |   0.0 |  0.03
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.10949    | 0.10949    | 0.10949    |   0.0 |  0.13
Other   |            | 0.01096    |            |       |  0.01

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:      213108.0 ave      213108 max      213108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213108
Ave neighs/atom = 106.55400
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 = 292.796268970843, Press = 7.72761201219812
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   -8424.5776   -8424.5776   -8501.6234   -8501.6234    298.17512    298.17512    23734.868    23734.868   -572.40864   -572.40864 
   14000   -8423.2971   -8423.2971   -8497.9349   -8497.9349    288.85599    288.85599    23758.721    23758.721   -1659.7348   -1659.7348 
Loop time of 80.6725 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.071 ns/day, 22.409 hours/ns, 12.396 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.476     | 80.476     | 80.476     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046131   | 0.046131   | 0.046131   |   0.0 |  0.06
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.13945    | 0.13945    | 0.13945    |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  0.01

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:      213114.0 ave      213114 max      213114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213114
Ave neighs/atom = 106.55700
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 = 292.813380607277, Press = 6.3514653312812
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   -8423.2971   -8423.2971   -8497.9349   -8497.9349    288.85599    288.85599    23758.721    23758.721   -1659.7348   -1659.7348 
   15000   -8426.0602   -8426.0602   -8500.3914   -8500.3914    287.66947    287.66947    23786.071    23786.071   -4072.6908   -4072.6908 
Loop time of 82.3973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.049 ns/day, 22.888 hours/ns, 12.136 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.269     | 82.269     | 82.269     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026102   | 0.026102   | 0.026102   |   0.0 |  0.03
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.091288   | 0.091288   | 0.091288   |   0.0 |  0.11
Other   |            | 0.01089    |            |       |  0.01

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:      212700.0 ave      212700 max      212700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212700
Ave neighs/atom = 106.35000
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 = 293.170177096894, Press = 1.55456589600634
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   -8426.0602   -8426.0602   -8500.3914   -8500.3914    287.66947    287.66947    23786.071    23786.071   -4072.6908   -4072.6908 
   16000   -8420.4433   -8420.4433   -8498.2729   -8498.2729    301.20872    301.20872    23769.416    23769.416   -2423.4222   -2423.4222 
Loop time of 82.3219 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.050 ns/day, 22.867 hours/ns, 12.147 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.146     | 82.146     | 82.146     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02608    | 0.02608    | 0.02608    |   0.0 |  0.03
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.089009   | 0.089009   | 0.089009   |   0.0 |  0.11
Other   |            | 0.06101    |            |       |  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:      212652.0 ave      212652 max      212652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212652
Ave neighs/atom = 106.32600
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 = 293.261171680079, Press = -1.22397032804189
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   -8420.4433   -8420.4433   -8498.2729   -8498.2729    301.20872    301.20872    23769.416    23769.416   -2423.4222   -2423.4222 
   17000   -8426.4469   -8426.4469   -8503.6522   -8503.6522    298.79267    298.79267     23733.62     23733.62   -935.49958   -935.49958 
Loop time of 82.1191 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.052 ns/day, 22.811 hours/ns, 12.177 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.994     | 81.994     | 81.994     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025793   | 0.025793   | 0.025793   |   0.0 |  0.03
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.088862   | 0.088862   | 0.088862   |   0.0 |  0.11
Other   |            | 0.01091    |            |       |  0.01

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:      212424.0 ave      212424 max      212424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212424
Ave neighs/atom = 106.21200
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 = 293.423777888841, Press = 0.195486136997838
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   -8426.4469   -8426.4469   -8503.6522   -8503.6522    298.79267    298.79267     23733.62     23733.62   -935.49958   -935.49958 
   18000   -8424.7896   -8424.7896   -8501.3937   -8501.3937    296.46546    296.46546    23725.559    23725.559    110.57668    110.57668 
Loop time of 81.2209 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.064 ns/day, 22.561 hours/ns, 12.312 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.075     | 81.075     | 81.075     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025881   | 0.025881   | 0.025881   |   0.0 |  0.03
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.10877    | 0.10877    | 0.10877    |   0.0 |  0.13
Other   |            | 0.01087    |            |       |  0.01

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:      213322.0 ave      213322 max      213322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213322
Ave neighs/atom = 106.66100
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 = 293.546988671413, Press = 0.345423202233513
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   -8424.7896   -8424.7896   -8501.3937   -8501.3937    296.46546    296.46546    23725.559    23725.559    110.57668    110.57668 
   19000    -8425.409    -8425.409   -8501.5178   -8501.5178    294.54876    294.54876    23710.577    23710.577    952.78721    952.78721 
Loop time of 78.862 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.096 ns/day, 21.906 hours/ns, 12.680 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.738     | 78.738     | 78.738     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025727   | 0.025727   | 0.025727   |   0.0 |  0.03
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.087915   | 0.087915   | 0.087915   |   0.0 |  0.11
Other   |            | 0.01079    |            |       |  0.01

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:      213372.0 ave      213372 max      213372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213372
Ave neighs/atom = 106.68600
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 = 293.468671517173, Press = 1.18272961798199
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    -8425.409    -8425.409   -8501.5178   -8501.5178    294.54876    294.54876    23710.577    23710.577    952.78721    952.78721 
   20000   -8426.0536   -8426.0536   -8502.4154   -8502.4154    295.52823    295.52823    23675.815    23675.815    3427.1477    3427.1477 
Loop time of 79.8267 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.174 hours/ns, 12.527 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.662     | 79.662     | 79.662     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025737   | 0.025737   | 0.025737   |   0.0 |  0.03
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.1286     | 0.1286     | 0.1286     |   0.0 |  0.16
Other   |            | 0.0108     |            |       |  0.01

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:      213564.0 ave      213564 max      213564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213564
Ave neighs/atom = 106.78200
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 = 293.634372751961, Press = 3.3698645259068
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   -8426.0536   -8426.0536   -8502.4154   -8502.4154    295.52823    295.52823    23675.815    23675.815    3427.1477    3427.1477 
   21000   -8423.1994   -8423.1994    -8500.837    -8500.837     300.4658     300.4658    23693.309    23693.309    2648.7248    2648.7248 
Loop time of 81.2789 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.063 ns/day, 22.577 hours/ns, 12.303 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.147     | 81.147     | 81.147     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031143   | 0.031143   | 0.031143   |   0.0 |  0.04
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.090213   | 0.090213   | 0.090213   |   0.0 |  0.11
Other   |            | 0.01086    |            |       |  0.01

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:      213952.0 ave      213952 max      213952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213952
Ave neighs/atom = 106.97600
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 = 293.585471106009, Press = 5.70376549151553
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   -8423.1994   -8423.1994    -8500.837    -8500.837     300.4658     300.4658    23693.309    23693.309    2648.7248    2648.7248 
   22000   -8425.3715   -8425.3715   -8503.7418   -8503.7418    303.30087    303.30087    23724.065    23724.065   -105.54662   -105.54662 
Loop time of 80.7756 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.070 ns/day, 22.438 hours/ns, 12.380 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.65      | 80.65      | 80.65      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026123   | 0.026123   | 0.026123   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.089005   | 0.089005   | 0.089005   |   0.0 |  0.11
Other   |            | 0.0108     |            |       |  0.01

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:      213800.0 ave      213800 max      213800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213800
Ave neighs/atom = 106.90000
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 = 293.591894458473, Press = 4.98648450725805
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   -8425.3715   -8425.3715   -8503.7418   -8503.7418    303.30087    303.30087    23724.065    23724.065   -105.54662   -105.54662 
   23000   -8426.4125   -8426.4125   -8499.9412   -8499.9412    284.56368    284.56368    23739.288    23739.288   -687.53765   -687.53765 
Loop time of 79.1287 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.092 ns/day, 21.980 hours/ns, 12.638 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.983     | 78.983     | 78.983     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02595    | 0.02595    | 0.02595    |   0.0 |  0.03
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.10883    | 0.10883    | 0.10883    |   0.0 |  0.14
Other   |            | 0.01087    |            |       |  0.01

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:      213442.0 ave      213442 max      213442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213442
Ave neighs/atom = 106.72100
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 = 293.715904690255, Press = 2.96856401785983
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   -8426.4125   -8426.4125   -8499.9412   -8499.9412    284.56368    284.56368    23739.288    23739.288   -687.53765   -687.53765 
   24000   -8427.0432   -8427.0432   -8501.6262   -8501.6262    288.64399    288.64399    23754.998    23754.998   -2117.1642   -2117.1642 
Loop time of 80.3674 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.075 ns/day, 22.324 hours/ns, 12.443 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.202     | 80.202     | 80.202     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025995   | 0.025995   | 0.025995   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.12801    | 0.12801    | 0.12801    |   0.0 |  0.16
Other   |            | 0.01095    |            |       |  0.01

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:      213026.0 ave      213026 max      213026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213026
Ave neighs/atom = 106.51300
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 = 293.778184437401, Press = 1.94411913618014
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   -8427.0432   -8427.0432   -8501.6262   -8501.6262    288.64399    288.64399    23754.998    23754.998   -2117.1642   -2117.1642 
   25000   -8429.5248   -8429.5248   -8503.5313   -8503.5313    286.41298    286.41298    23750.197    23750.197   -2177.9975   -2177.9975 
Loop time of 82.969 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.041 ns/day, 23.047 hours/ns, 12.053 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.804     | 82.804     | 82.804     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025846   | 0.025846   | 0.025846   |   0.0 |  0.03
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.12861    | 0.12861    | 0.12861    |   0.0 |  0.16
Other   |            | 0.01092    |            |       |  0.01

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:      212668.0 ave      212668 max      212668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212668
Ave neighs/atom = 106.33400
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 = 293.751314543865, Press = 0.829791464432202
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   -8429.5248   -8429.5248   -8503.5313   -8503.5313    286.41298    286.41298    23750.197    23750.197   -2177.9975   -2177.9975 
   26000   -8424.6425   -8424.6425   -8502.7975   -8502.7975    302.46764    302.46764     23744.48     23744.48   -1335.6289   -1335.6289 
Loop time of 85.2797 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.013 ns/day, 23.689 hours/ns, 11.726 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.143     | 85.143     | 85.143     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025984   | 0.025984   | 0.025984   |   0.0 |  0.03
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.099815   | 0.099815   | 0.099815   |   0.0 |  0.12
Other   |            | 0.01078    |            |       |  0.01

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:      213034.0 ave      213034 max      213034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213034
Ave neighs/atom = 106.51700
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 = 293.650973131049, Press = -0.622472567377038
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   -8424.6425   -8424.6425   -8502.7975   -8502.7975    302.46764    302.46764     23744.48     23744.48   -1335.6289   -1335.6289 
   27000   -8427.6433   -8427.6433   -8503.4693   -8503.4693     293.4544     293.4544    23720.864    23720.864    132.05887    132.05887 
Loop time of 84.4071 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.024 ns/day, 23.446 hours/ns, 11.847 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    | 84.275     | 84.275     | 84.275     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026048   | 0.026048   | 0.026048   |   0.0 |  0.03
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.095564   | 0.095564   | 0.095564   |   0.0 |  0.11
Other   |            | 0.01076    |            |       |  0.01

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:      213032.0 ave      213032 max      213032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213032
Ave neighs/atom = 106.51600
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 = 293.495858224444, Press = -0.928748126211331
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 
   27000   -8427.6433   -8427.6433   -8503.4693   -8503.4693     293.4544     293.4544    23720.864    23720.864    132.05887    132.05887 
   28000   -8426.0865   -8426.0865   -8502.7096   -8502.7096    296.53919    296.53919     23674.88     23674.88    3414.7172    3414.7172 
Loop time of 83.1236 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.039 ns/day, 23.090 hours/ns, 12.030 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.938     | 82.938     | 82.938     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065926   | 0.065926   | 0.065926   |   0.0 |  0.08
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.1089     | 0.1089     | 0.1089     |   0.0 |  0.13
Other   |            | 0.01098    |            |       |  0.01

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:      213824.0 ave      213824 max      213824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213824
Ave neighs/atom = 106.91200
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 = 293.426067233147, Press = -3.3276212064469
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 
   28000   -8426.0865   -8426.0865   -8502.7096   -8502.7096    296.53919    296.53919     23674.88     23674.88    3414.7172    3414.7172 
   29000   -8424.8702   -8424.8702   -8501.7005   -8501.7005    297.34139    297.34139    23688.518    23688.518    2801.8281    2801.8281 
Loop time of 83.4364 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.036 ns/day, 23.177 hours/ns, 11.985 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.286     | 83.286     | 83.286     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025974   | 0.025974   | 0.025974   |   0.0 |  0.03
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11318    | 0.11318    | 0.11318    |   0.0 |  0.14
Other   |            | 0.01071    |            |       |  0.01

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:      213794.0 ave      213794 max      213794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213794
Ave neighs/atom = 106.89700
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 = 293.314951265561, Press = 0.920272848588282
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 
   29000   -8424.8702   -8424.8702   -8501.7005   -8501.7005    297.34139    297.34139    23688.518    23688.518    2801.8281    2801.8281 
   30000   -8427.6162   -8427.6162    -8502.578    -8502.578    290.10994    290.10994    23696.415    23696.415     1934.728     1934.728 
Loop time of 81.7107 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.057 ns/day, 22.697 hours/ns, 12.238 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.583     | 81.583     | 81.583     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025663   | 0.025663   | 0.025663   |   0.0 |  0.03
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.090855   | 0.090855   | 0.090855   |   0.0 |  0.11
Other   |            | 0.01089    |            |       |  0.01

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:      213862.0 ave      213862 max      213862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213862
Ave neighs/atom = 106.93100
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 = 293.313685728379, Press = 1.91048542369707
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 
   30000   -8427.6162   -8427.6162    -8502.578    -8502.578    290.10994    290.10994    23696.415    23696.415     1934.728     1934.728 
   31000   -8423.9994   -8423.9994   -8500.5957   -8500.5957    296.43542    296.43542    23716.625    23716.625    776.43117    776.43117 
Loop time of 79.508 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.086 hours/ns, 12.577 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.333     | 79.333     | 79.333     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025918   | 0.025918   | 0.025918   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.13836    | 0.13836    | 0.13836    |   0.0 |  0.17
Other   |            | 0.01076    |            |       |  0.01

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:      213812.0 ave      213812 max      213812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213812
Ave neighs/atom = 106.90600
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 = 293.258126796219, Press = 2.4378357637892
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 
   31000   -8423.9994   -8423.9994   -8500.5957   -8500.5957    296.43542    296.43542    23716.625    23716.625    776.43117    776.43117 
   32000   -8424.4318   -8424.4318   -8498.7639   -8498.7639    287.67276    287.67276     23737.64     23737.64   -454.59038   -454.59038 
Loop time of 81.8828 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.055 ns/day, 22.745 hours/ns, 12.213 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.758     | 81.758     | 81.758     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025742   | 0.025742   | 0.025742   |   0.0 |  0.03
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.088196   | 0.088196   | 0.088196   |   0.0 |  0.11
Other   |            | 0.01083    |            |       |  0.01

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:      213280.0 ave      213280 max      213280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213280
Ave neighs/atom = 106.64000
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 = 293.19072231628, Press = 3.92063743161149
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 
   32000   -8424.4318   -8424.4318   -8498.7639   -8498.7639    287.67276    287.67276     23737.64     23737.64   -454.59038   -454.59038 
   33000    -8428.269    -8428.269   -8502.5151   -8502.5151    287.33978    287.33978    23765.625    23765.625   -2991.9389   -2991.9389 
Loop time of 83.0571 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.040 ns/day, 23.071 hours/ns, 12.040 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.894     | 82.894     | 82.894     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046023   | 0.046023   | 0.046023   |   0.0 |  0.06
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.106      | 0.106      | 0.106      |   0.0 |  0.13
Other   |            | 0.01088    |            |       |  0.01

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:      212734.0 ave      212734 max      212734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212734
Ave neighs/atom = 106.36700
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 = 293.126856327547, Press = 3.63392186572199
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 
   33000    -8428.269    -8428.269   -8502.5151   -8502.5151    287.33978    287.33978    23765.625    23765.625   -2991.9389   -2991.9389 
   34000   -8426.4791   -8426.4791    -8503.893    -8503.893    299.59986    299.59986    23748.215    23748.215   -1972.2793   -1972.2793 
Loop time of 81.7207 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.057 ns/day, 22.700 hours/ns, 12.237 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.574     | 81.574     | 81.574     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045697   | 0.045697   | 0.045697   |   0.0 |  0.06
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.090267   | 0.090267   | 0.090267   |   0.0 |  0.11
Other   |            | 0.01099    |            |       |  0.01

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:      212854.0 ave      212854 max      212854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212854
Ave neighs/atom = 106.42700
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 = 293.127390220599, Press = 1.43208491096106
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 
   34000   -8426.4791   -8426.4791    -8503.893    -8503.893    299.59986    299.59986    23748.215    23748.215   -1972.2793   -1972.2793 
   35000   -8427.3146   -8427.3146   -8502.8539   -8502.8539     292.3451     292.3451    23735.404    23735.404   -813.71434   -813.71434 
Loop time of 78.3545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.103 ns/day, 21.765 hours/ns, 12.763 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.229     | 78.229     | 78.229     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02581    | 0.02581    | 0.02581    |   0.0 |  0.03
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.088878   | 0.088878   | 0.088878   |   0.0 |  0.11
Other   |            | 0.01089    |            |       |  0.01

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:      213438.0 ave      213438 max      213438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213438
Ave neighs/atom = 106.71900
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 = 293.119829438061, Press = 0.546983551900077
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 
   35000   -8427.3146   -8427.3146   -8502.8539   -8502.8539     292.3451     292.3451    23735.404    23735.404   -813.71434   -813.71434 
   36000   -8421.7781   -8421.7781   -8499.6836   -8499.6836    301.50259    301.50259    23725.711    23725.711    359.95434    359.95434 
Loop time of 79.2546 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.090 ns/day, 22.015 hours/ns, 12.618 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.069     | 79.069     | 79.069     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046234   | 0.046234   | 0.046234   |   0.0 |  0.06
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.12846    | 0.12846    | 0.12846    |   0.0 |  0.16
Other   |            | 0.01078    |            |       |  0.01

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:      213688.0 ave      213688 max      213688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213688
Ave neighs/atom = 106.84400
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23725.7660768506

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0