# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.732946127653122*${_u_distance}
variable latticeconst_converted equal 4.732946127653122*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.73294612765312
Lattice spacing in x,y,z = 4.73295 4.73295 4.73295
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000281811 secs

variable mass_converted equal 137.327*${_u_mass}
variable mass_converted equal 137.327*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ba
mass          1 ${mass_converted}
mass          1 137.327

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 106021.680448174    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 106021.680448174/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 106021.680448174/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 106021.680448174/(1*1*${_u_distance})
variable      V0_metal equal 106021.680448174/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 106021.680448174*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 106021.680448174 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.057 | 9.057 | 9.057 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -30182.358   -30182.358   -30247.769   -30247.769       253.15       253.15    106021.68    106021.68     658.9849     658.9849 
    1000   -30410.624   -30410.624   -30519.253   -30519.253    420.40674    420.40674    105774.38    105774.38   -1557.0963   -1557.0963 
Loop time of 13.7491 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.284 ns/day, 3.819 hours/ns, 72.732 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.384     | 13.384     | 13.384     |   0.0 | 97.35
Neigh   | 0.11282    | 0.11282    | 0.11282    |   0.0 |  0.82
Comm    | 0.09919    | 0.09919    | 0.09919    |   0.0 |  0.72
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.11863    | 0.11863    | 0.11863    |   0.0 |  0.86
Other   |            | 0.03436    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10701 ave 10701 max 10701 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.36276e+06 ave 1.36276e+06 max 1.36276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1362756
Ave neighs/atom = 681.378
Neighbor list builds = 2
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) = 9.06 | 9.06 | 9.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -30410.624   -30410.624   -30519.253   -30519.253    420.40674    420.40674    105774.38    105774.38   -1557.0963   -1557.0963 
    2000   -30708.127   -30708.127   -30804.317   -30804.317    372.26523    372.26523    105239.08    105239.08    -640.6699    -640.6699 
Loop time of 17.0385 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.071 ns/day, 4.733 hours/ns, 58.691 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    | 16.553     | 16.553     | 16.553     |   0.0 | 97.15
Neigh   | 0.19146    | 0.19146    | 0.19146    |   0.0 |  1.12
Comm    | 0.16062    | 0.16062    | 0.16062    |   0.0 |  0.94
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.70
Other   |            | 0.01422    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10983 ave 10983 max 10983 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37058e+06 ave 1.37058e+06 max 1.37058e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370578
Ave neighs/atom = 685.289
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -30708.127   -30708.127   -30804.317   -30804.317    372.26523    372.26523    105239.08    105239.08    -640.6699    -640.6699 
    3000   -30749.702   -30749.702   -30813.105   -30813.105    245.37825    245.37825    105205.05    105205.05   -16.323593   -16.323593 
Loop time of 16.9603 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.094 ns/day, 4.711 hours/ns, 58.961 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.767     | 16.767     | 16.767     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09967    | 0.09967    | 0.09967    |   0.0 |  0.59
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.078728   | 0.078728   | 0.078728   |   0.0 |  0.46
Other   |            | 0.01444    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11003 ave 11003 max 11003 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37152e+06 ave 1.37152e+06 max 1.37152e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371524
Ave neighs/atom = 685.762
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) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -30749.702   -30749.702   -30813.105   -30813.105    245.37825    245.37825    105205.05    105205.05   -16.323593   -16.323593 
    4000   -30752.711   -30752.711   -30819.297   -30819.297    257.69251    257.69251     105158.8     105158.8    956.60809    956.60809 
Loop time of 15.1525 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.702 ns/day, 4.209 hours/ns, 65.996 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    | 14.894     | 14.894     | 14.894     |   0.0 | 98.29
Neigh   | 0.035969   | 0.035969   | 0.035969   |   0.0 |  0.24
Comm    | 0.059737   | 0.059737   | 0.059737   |   0.0 |  0.39
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.14894    | 0.14894    | 0.14894    |   0.0 |  0.98
Other   |            | 0.01428    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11018 ave 11018 max 11018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.36913e+06 ave 1.36913e+06 max 1.36913e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1369132
Ave neighs/atom = 684.566
Neighbor list builds = 1
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) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -30752.711   -30752.711   -30819.297   -30819.297    257.69251    257.69251     105158.8     105158.8    956.60809    956.60809 
    5000   -30746.341   -30746.341    -30812.47    -30812.47    255.92838    255.92838    105163.06    105163.06    1509.8664    1509.8664 
Loop time of 14.5986 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.918 ns/day, 4.055 hours/ns, 68.500 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    | 14.363     | 14.363     | 14.363     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.83
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10037    | 0.10037    | 0.10037    |   0.0 |  0.69
Other   |            | 0.01454    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11056 ave 11056 max 11056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37094e+06 ave 1.37094e+06 max 1.37094e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370942
Ave neighs/atom = 685.471
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 = 259.529426545493, Press = 61.8628782522396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -30746.341   -30746.341    -30812.47    -30812.47    255.92838    255.92838    105163.06    105163.06    1509.8664    1509.8664 
    6000   -30749.693   -30749.693   -30813.151   -30813.151    245.59105    245.59105     105201.4     105201.4   -27.630867   -27.630867 
Loop time of 15.6688 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.514 ns/day, 4.352 hours/ns, 63.821 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.422     | 15.422     | 15.422     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10109    | 0.10109    | 0.10109    |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10039    | 0.10039    | 0.10039    |   0.0 |  0.64
Other   |            | 0.04522    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11065 ave 11065 max 11065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37125e+06 ave 1.37125e+06 max 1.37125e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371248
Ave neighs/atom = 685.624
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.966258394903, Press = 2.29835367510587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -30749.693   -30749.693   -30813.151   -30813.151    245.59105    245.59105     105201.4     105201.4   -27.630867   -27.630867 
    7000   -30743.605   -30743.605   -30812.309   -30812.309    265.89366    265.89366    105230.51    105230.51   -1101.7117   -1101.7117 
Loop time of 14.7663 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.851 ns/day, 4.102 hours/ns, 67.722 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.508     | 14.508     | 14.508     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10077    | 0.10077    | 0.10077    |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14319    | 0.14319    | 0.14319    |   0.0 |  0.97
Other   |            | 0.01479    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11068 ave 11068 max 11068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37099e+06 ave 1.37099e+06 max 1.37099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370986
Ave neighs/atom = 685.493
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.501432173674, Press = 3.16471923634519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -30743.605   -30743.605   -30812.309   -30812.309    265.89366    265.89366    105230.51    105230.51   -1101.7117   -1101.7117 
    8000   -30749.565   -30749.565   -30814.728   -30814.728      252.186      252.186    105184.22    105184.22     75.70891     75.70891 
Loop time of 15.1697 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.696 ns/day, 4.214 hours/ns, 65.921 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.861     | 14.861     | 14.861     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13049    | 0.13049    | 0.13049    |   0.0 |  0.86
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16357    | 0.16357    | 0.16357    |   0.0 |  1.08
Other   |            | 0.01465    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11041 ave 11041 max 11041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37061e+06 ave 1.37061e+06 max 1.37061e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370614
Ave neighs/atom = 685.307
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.017441126264, Press = 4.24731570522073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -30749.565   -30749.565   -30814.728   -30814.728      252.186      252.186    105184.22    105184.22     75.70891     75.70891 
    9000   -30744.609   -30744.609   -30811.653   -30811.653    259.46844    259.46844    105245.69    105245.69    -1457.395    -1457.395 
Loop time of 15.7565 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.483 ns/day, 4.377 hours/ns, 63.466 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.477     | 15.477     | 15.477     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081067   | 0.081067   | 0.081067   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18384    | 0.18384    | 0.18384    |   0.0 |  1.17
Other   |            | 0.01479    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11041 ave 11041 max 11041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37113e+06 ave 1.37113e+06 max 1.37113e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371128
Ave neighs/atom = 685.564
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.398049157205, Press = 1.59506728025047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -30744.609   -30744.609   -30811.653   -30811.653    259.46844    259.46844    105245.69    105245.69    -1457.395    -1457.395 
   10000   -30746.202   -30746.202   -30810.427   -30810.427    248.55559    248.55559    105238.93    105238.93   -1106.5146   -1106.5146 
Loop time of 16.7658 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.153 ns/day, 4.657 hours/ns, 59.645 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.488     | 16.488     | 16.488     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12071    | 0.12071    | 0.12071    |   0.0 |  0.72
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14259    | 0.14259    | 0.14259    |   0.0 |  0.85
Other   |            | 0.01469    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11065 ave 11065 max 11065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37014e+06 ave 1.37014e+06 max 1.37014e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370138
Ave neighs/atom = 685.069
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.075192024654, Press = 6.80645360073608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -30746.202   -30746.202   -30810.427   -30810.427    248.55559    248.55559    105238.93    105238.93   -1106.5146   -1106.5146 
   11000   -30750.993   -30750.993   -30814.178   -30814.178    244.53251    244.53251    105175.25    105175.25    902.18856    902.18856 
Loop time of 15.3454 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.630 ns/day, 4.263 hours/ns, 65.166 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.108     | 15.108     | 15.108     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080676   | 0.080676   | 0.080676   |   0.0 |  0.53
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14271    | 0.14271    | 0.14271    |   0.0 |  0.93
Other   |            | 0.01452    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11035 ave 11035 max 11035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.3709e+06 ave 1.3709e+06 max 1.3709e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370902
Ave neighs/atom = 685.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.215785470032, Press = 4.25516380029558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -30750.993   -30750.993   -30814.178   -30814.178    244.53251    244.53251    105175.25    105175.25    902.18856    902.18856 
   12000   -30748.291   -30748.291   -30810.631   -30810.631    241.26162    241.26162    105169.03    105169.03    1177.4857    1177.4857 
Loop time of 17.093 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.055 ns/day, 4.748 hours/ns, 58.503 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.795     | 16.795     | 16.795     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060784   | 0.060784   | 0.060784   |   0.0 |  0.36
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22275    | 0.22275    | 0.22275    |   0.0 |  1.30
Other   |            | 0.01478    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11037 ave 11037 max 11037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37149e+06 ave 1.37149e+06 max 1.37149e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371492
Ave neighs/atom = 685.746
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.20573583938, Press = 2.67098675101102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -30748.291   -30748.291   -30810.631   -30810.631    241.26162    241.26162    105169.03    105169.03    1177.4857    1177.4857 
   13000   -30747.164   -30747.164   -30812.937   -30812.937     254.5477     254.5477    105157.56    105157.56    1600.2255    1600.2255 
Loop time of 15.6049 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.537 ns/day, 4.335 hours/ns, 64.082 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.325     | 15.325     | 15.325     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12144    | 0.12144    | 0.12144    |   0.0 |  0.78
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12336    | 0.12336    | 0.12336    |   0.0 |  0.79
Other   |            | 0.03486    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11065 ave 11065 max 11065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37154e+06 ave 1.37154e+06 max 1.37154e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371540
Ave neighs/atom = 685.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19900730716, Press = 2.55204835330801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -30747.164   -30747.164   -30812.937   -30812.937     254.5477     254.5477    105157.56    105157.56    1600.2255    1600.2255 
   14000   -30747.654   -30747.654   -30812.342   -30812.342    250.34881    250.34881    105174.86    105174.86    933.32883    933.32883 
Loop time of 15.4886 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.578 ns/day, 4.302 hours/ns, 64.564 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.25      | 15.25      | 15.25      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080927   | 0.080927   | 0.080927   |   0.0 |  0.52
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14284    | 0.14284    | 0.14284    |   0.0 |  0.92
Other   |            | 0.01451    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11044 ave 11044 max 11044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37123e+06 ave 1.37123e+06 max 1.37123e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371232
Ave neighs/atom = 685.616
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.191822238594, Press = 0.705272704690597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -30747.654   -30747.654   -30812.342   -30812.342    250.34881    250.34881    105174.86    105174.86    933.32883    933.32883 
   15000   -30745.376   -30745.376   -30810.552   -30810.552    252.23777    252.23777    105235.11    105235.11   -1304.3945   -1304.3945 
Loop time of 14.8175 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.831 ns/day, 4.116 hours/ns, 67.488 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.578     | 14.578     | 14.578     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081154   | 0.081154   | 0.081154   |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12329    | 0.12329    | 0.12329    |   0.0 |  0.83
Other   |            | 0.03466    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11062 ave 11062 max 11062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37173e+06 ave 1.37173e+06 max 1.37173e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371728
Ave neighs/atom = 685.864
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.155777109495, Press = -0.549840771202152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -30745.376   -30745.376   -30810.552   -30810.552    252.23777    252.23777    105235.11    105235.11   -1304.3945   -1304.3945 
   16000   -30746.566   -30746.566   -30812.804   -30812.804    256.34766    256.34766    105228.42    105228.42   -1044.1532   -1044.1532 
Loop time of 14.6741 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.888 ns/day, 4.076 hours/ns, 68.147 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.476     | 14.476     | 14.476     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06093    | 0.06093    | 0.06093    |   0.0 |  0.42
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.84
Other   |            | 0.01464    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11050 ave 11050 max 11050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37069e+06 ave 1.37069e+06 max 1.37069e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370688
Ave neighs/atom = 685.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.292700721999, Press = 1.61447038116254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -30746.566   -30746.566   -30812.804   -30812.804    256.34766    256.34766    105228.42    105228.42   -1044.1532   -1044.1532 
   17000   -30749.086   -30749.086   -30814.342   -30814.342    252.54453    252.54453    105218.97    105218.97   -580.07193   -580.07193 
Loop time of 13.0488 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.621 ns/day, 3.625 hours/ns, 76.635 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.847     | 12.847     | 12.847     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061954   | 0.061954   | 0.061954   |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12468    | 0.12468    | 0.12468    |   0.0 |  0.96
Other   |            | 0.01498    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11030 ave 11030 max 11030 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37088e+06 ave 1.37088e+06 max 1.37088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370880
Ave neighs/atom = 685.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.296016483162, Press = 1.53564920075543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -30749.086   -30749.086   -30814.342   -30814.342    252.54453    252.54453    105218.97    105218.97   -580.07193   -580.07193 
   18000   -30748.154   -30748.154   -30814.997   -30814.997    258.68973    258.68973    105207.92    105207.92   -334.88419   -334.88419 
Loop time of 13.2414 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.525 ns/day, 3.678 hours/ns, 75.521 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.043     | 13.043     | 13.043     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06093    | 0.06093    | 0.06093    |   0.0 |  0.46
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.10297    | 0.10297    | 0.10297    |   0.0 |  0.78
Other   |            | 0.03465    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11035 ave 11035 max 11035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37111e+06 ave 1.37111e+06 max 1.37111e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371112
Ave neighs/atom = 685.556
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.291195810355, Press = 2.08086024671658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -30748.154   -30748.154   -30814.997   -30814.997    258.68973    258.68973    105207.92    105207.92   -334.88419   -334.88419 
   19000   -30746.556   -30746.556   -30813.004   -30813.004    257.16043    257.16043    105231.68    105231.68   -1172.5643   -1172.5643 
Loop time of 13.9836 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.179 ns/day, 3.884 hours/ns, 71.512 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.753     | 13.753     | 13.753     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081712   | 0.081712   | 0.081712   |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.11385    | 0.11385    | 0.11385    |   0.0 |  0.81
Other   |            | 0.03511    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11063 ave 11063 max 11063 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37076e+06 ave 1.37076e+06 max 1.37076e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370764
Ave neighs/atom = 685.382
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.241879857615, Press = 1.14995399241947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -30746.556   -30746.556   -30813.004   -30813.004    257.16043    257.16043    105231.68    105231.68   -1172.5643   -1172.5643 
   20000   -30751.326   -30751.326   -30815.558   -30815.558    248.58382    248.58382     105175.6     105175.6     625.6779     625.6779 
Loop time of 11.7886 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.329 ns/day, 3.275 hours/ns, 84.828 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    | 11.588     | 11.588     | 11.588     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061543   | 0.061543   | 0.061543   |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10371    | 0.10371    | 0.10371    |   0.0 |  0.88
Other   |            | 0.03493    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11055 ave 11055 max 11055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37083e+06 ave 1.37083e+06 max 1.37083e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1370826
Ave neighs/atom = 685.413
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19701475175, Press = 1.9815816754423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -30751.326   -30751.326   -30815.558   -30815.558    248.58382    248.58382     105175.6     105175.6     625.6779     625.6779 
   21000   -30750.513   -30750.513   -30813.542   -30813.542    243.92886    243.92886    105166.61    105166.61    1146.4828    1146.4828 
Loop time of 13.297 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.498 ns/day, 3.694 hours/ns, 75.205 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.08      | 13.08      | 13.08      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080702   | 0.080702   | 0.080702   |   0.0 |  0.61
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.91
Other   |            | 0.01468    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11048 ave 11048 max 11048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37204e+06 ave 1.37204e+06 max 1.37204e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1372044
Ave neighs/atom = 686.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.08504252431, Press = 1.27482592267632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -30750.513   -30750.513   -30813.542   -30813.542    243.92886    243.92886    105166.61    105166.61    1146.4828    1146.4828 
   22000   -30749.309   -30749.309   -30815.313   -30815.313    255.44317    255.44317    105180.76    105180.76    614.43721    614.43721 
Loop time of 12.1786 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.094 ns/day, 3.383 hours/ns, 82.112 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.999     | 11.999     | 11.999     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081      | 0.081      | 0.081      |   0.0 |  0.67
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.082949   | 0.082949   | 0.082949   |   0.0 |  0.68
Other   |            | 0.0153     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11071 ave 11071 max 11071 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37144e+06 ave 1.37144e+06 max 1.37144e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371444
Ave neighs/atom = 685.722
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.059950416849, Press = 1.25674708829833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -30749.309   -30749.309   -30815.313   -30815.313    255.44317    255.44317    105180.76    105180.76    614.43721    614.43721 
   23000   -30747.097   -30747.097   -30813.074   -30813.074    255.33756    255.33756    105197.27    105197.27    140.37918    140.37918 
Loop time of 13.0783 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.606 ns/day, 3.633 hours/ns, 76.463 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.897     | 12.897     | 12.897     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062072   | 0.062072   | 0.062072   |   0.0 |  0.47
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.083985   | 0.083985   | 0.083985   |   0.0 |  0.64
Other   |            | 0.035      |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11062 ave 11062 max 11062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37107e+06 ave 1.37107e+06 max 1.37107e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371074
Ave neighs/atom = 685.537
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.094404321319, Press = 0.681813488484472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -30747.097   -30747.097   -30813.074   -30813.074    255.33756    255.33756    105197.27    105197.27    140.37918    140.37918 
   24000   -30750.268   -30750.268   -30813.692   -30813.692    245.45704    245.45704    105161.86    105161.86    1310.1294    1310.1294 
Loop time of 13.8961 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.218 ns/day, 3.860 hours/ns, 71.962 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    | 13.678     | 13.678     | 13.678     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080811   | 0.080811   | 0.080811   |   0.0 |  0.58
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12253    | 0.12253    | 0.12253    |   0.0 |  0.88
Other   |            | 0.01468    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11052 ave 11052 max 11052 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.37107e+06 ave 1.37107e+06 max 1.37107e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371068
Ave neighs/atom = 685.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.101237994468, Press = 0.627035535971611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -30750.268   -30750.268   -30813.692   -30813.692    245.45704    245.45704    105161.86    105161.86    1310.1294    1310.1294 
   25000   -30747.745   -30747.745     -30813.1     -30813.1    252.93387    252.93387    105243.62    105243.62   -1651.6247   -1651.6247 
Loop time of 12.3314 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.006 ns/day, 3.425 hours/ns, 81.094 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.133     | 12.133     | 12.133     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062206   | 0.062206   | 0.062206   |   0.0 |  0.50
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10095    | 0.10095    | 0.10095    |   0.0 |  0.82
Other   |            | 0.03498    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11041 ave 11041 max 11041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.3714e+06 ave 1.3714e+06 max 1.3714e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371400
Ave neighs/atom = 685.7
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
105198.598109688

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0