# 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 4.049998879432679*${_u_distance}
variable latticeconst_converted equal 4.049998879432679*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999887943268
Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989
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 (40.499989 40.499989 40.499989)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.0698596988    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0698596988*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0698596988 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.751   -13267.751    -13439.96    -13439.96       333.15       333.15     66430.07     66430.07    2768.9234    2768.9234 
    1000   -13066.075   -13066.075   -13242.562   -13242.562    341.42487    341.42487    68288.121    68288.121    94.537192    94.537192 
Loop time of 84.7946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.554 hours/ns, 11.793 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.298     | 84.298     | 84.298     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048497   | 0.048497   | 0.048497   |   0.0 |  0.06
Output  | 6.7e-05    | 6.7e-05    | 6.7e-05    |   0.0 |  0.00
Modify  | 0.36815    | 0.36815    | 0.36815    |   0.0 |  0.43
Other   |            | 0.08035    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13066.075   -13066.075   -13242.562   -13242.562    341.42487    341.42487    68288.121    68288.121    94.537192    94.537192 
    2000   -13088.329   -13088.329   -13258.024   -13258.024    328.28707    328.28707    68131.921    68131.921     136.4892     136.4892 
Loop time of 76.6135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.282 hours/ns, 13.053 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.334     | 76.334     | 76.334     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056852   | 0.056852   | 0.056852   |   0.0 |  0.07
Output  | 4.12e-05   | 4.12e-05   | 4.12e-05   |   0.0 |  0.00
Modify  | 0.20332    | 0.20332    | 0.20332    |   0.0 |  0.27
Other   |            | 0.01921    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320184.0 ave      320184 max      320184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320184
Ave neighs/atom = 80.046000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13088.329   -13088.329   -13258.024   -13258.024    328.28707    328.28707    68131.921    68131.921     136.4892     136.4892 
    3000   -13075.773   -13075.773   -13251.245   -13251.245    339.46289    339.46289    68203.113    68203.113    110.13972    110.13972 
Loop time of 83.6705 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.242 hours/ns, 11.952 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.29      | 83.29      | 83.29      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03714    | 0.03714    | 0.03714    |   0.0 |  0.04
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  0.32
Other   |            | 0.07915    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320336.0 ave      320336 max      320336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320336
Ave neighs/atom = 80.084000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13075.773   -13075.773   -13251.245   -13251.245    339.46289    339.46289    68203.113    68203.113    110.13972    110.13972 
    4000    -13084.89    -13084.89   -13256.319   -13256.319    331.64173    331.64173    68161.361    68161.361     40.33221     40.33221 
Loop time of 78.9325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.926 hours/ns, 12.669 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.555     | 78.555     | 78.555     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056737   | 0.056737   | 0.056737   |   0.0 |  0.07
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.30199    | 0.30199    | 0.30199    |   0.0 |  0.38
Other   |            | 0.01909    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320314.0 ave      320314 max      320314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320314
Ave neighs/atom = 80.078500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13084.89    -13084.89   -13256.319   -13256.319    331.64173    331.64173    68161.361    68161.361     40.33221     40.33221 
    5000   -13077.002   -13077.002   -13253.235   -13253.235    340.93515    340.93515    68229.262    68229.262    -307.4385    -307.4385 
Loop time of 83.5929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.220 hours/ns, 11.963 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.192     | 83.192     | 83.192     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096531   | 0.096531   | 0.096531   |   0.0 |  0.12
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.28454    | 0.28454    | 0.28454    |   0.0 |  0.34
Other   |            | 0.01967    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320310.0 ave      320310 max      320310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320310
Ave neighs/atom = 80.077500
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 = 337.049676104171, Press = 180.108556880425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13077.002   -13077.002   -13253.235   -13253.235    340.93515    340.93515    68229.262    68229.262    -307.4385    -307.4385 
    6000   -13084.827   -13084.827    -13254.33    -13254.33    327.91434    327.91434    68286.771    68286.771   -971.92956   -971.92956 
Loop time of 87.4334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.988 ns/day, 24.287 hours/ns, 11.437 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.981     | 86.981     | 86.981     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097387   | 0.097387   | 0.097387   |   0.0 |  0.11
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.31563    | 0.31563    | 0.31563    |   0.0 |  0.36
Other   |            | 0.03913    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320188.0 ave      320188 max      320188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320188
Ave neighs/atom = 80.047000
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 = 333.105875843675, Press = 10.5395795194316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13084.827   -13084.827    -13254.33    -13254.33    327.91434    327.91434    68286.771    68286.771   -971.92956   -971.92956 
    7000    -13078.97    -13078.97   -13248.841   -13248.841    328.62554    328.62554    68245.911    68245.911   -91.098635   -91.098635 
Loop time of 81.5461 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.060 ns/day, 22.652 hours/ns, 12.263 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.133     | 81.133     | 81.133     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076701   | 0.076701   | 0.076701   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26719    | 0.26719    | 0.26719    |   0.0 |  0.33
Other   |            | 0.06914    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320184.0 ave      320184 max      320184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320184
Ave neighs/atom = 80.046000
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 = 333.376249186497, Press = -19.1543293443895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13078.97    -13078.97   -13248.841   -13248.841    328.62554    328.62554    68245.911    68245.911   -91.098635   -91.098635 
    8000   -13083.535   -13083.535   -13255.072   -13255.072    331.85037    331.85037    68023.173    68023.173     1559.421     1559.421 
Loop time of 78.0628 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.684 hours/ns, 12.810 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.696     | 77.696     | 77.696     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056804   | 0.056804   | 0.056804   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.29129    | 0.29129    | 0.29129    |   0.0 |  0.37
Other   |            | 0.01889    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320306.0 ave      320306 max      320306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320306
Ave neighs/atom = 80.076500
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 = 333.011471116091, Press = 3.59654494518914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13083.535   -13083.535   -13255.072   -13255.072    331.85037    331.85037    68023.173    68023.173     1559.421     1559.421 
    9000    -13078.99    -13078.99   -13252.626   -13252.626    335.90996    335.90996    68180.462    68180.462    245.53499    245.53499 
Loop time of 78.0543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.682 hours/ns, 12.812 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.664     | 77.664     | 77.664     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051222   | 0.051222   | 0.051222   |   0.0 |  0.07
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.30976    | 0.30976    | 0.30976    |   0.0 |  0.40
Other   |            | 0.02917    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320674.0 ave      320674 max      320674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320674
Ave neighs/atom = 80.168500
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 = 333.039040487672, Press = 11.292724446616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13078.99    -13078.99   -13252.626   -13252.626    335.90996    335.90996    68180.462    68180.462    245.53499    245.53499 
   10000   -13080.304   -13080.304   -13255.652   -13255.652    339.22302    339.22302    68270.798    68270.798   -829.90161   -829.90161 
Loop time of 71.1761 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.771 hours/ns, 14.050 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.797     | 70.797     | 70.797     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036513   | 0.036513   | 0.036513   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.30365    | 0.30365    | 0.30365    |   0.0 |  0.43
Other   |            | 0.039      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320334.0 ave      320334 max      320334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320334
Ave neighs/atom = 80.083500
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 = 333.146355127896, Press = 4.82955940467493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13080.304   -13080.304   -13255.652   -13255.652    339.22302    339.22302    68270.798    68270.798   -829.90161   -829.90161 
   11000   -13080.252   -13080.252   -13252.836   -13252.836    333.87529    333.87529    68235.987    68235.987   -358.14178   -358.14178 
Loop time of 77.4838 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.115 ns/day, 21.523 hours/ns, 12.906 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    | 77.034     | 77.034     | 77.034     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091708   | 0.091708   | 0.091708   |   0.0 |  0.12
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.31917    | 0.31917    | 0.31917    |   0.0 |  0.41
Other   |            | 0.03911    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      319900.0 ave      319900 max      319900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319900
Ave neighs/atom = 79.975000
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 = 333.537417484783, Press = -1.1603236985934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13080.252   -13080.252   -13252.836   -13252.836    333.87529    333.87529    68235.987    68235.987   -358.14178   -358.14178 
   12000    -13079.54    -13079.54   -13254.864   -13254.864    339.17571    339.17571    68171.098    68171.098    75.980019    75.980019 
Loop time of 80.2687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.297 hours/ns, 12.458 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.921     | 79.921     | 79.921     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057429   | 0.057429   | 0.057429   |   0.0 |  0.07
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.27106    | 0.27106    | 0.27106    |   0.0 |  0.34
Other   |            | 0.01884    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320178.0 ave      320178 max      320178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320178
Ave neighs/atom = 80.044500
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 = 333.423091961288, Press = 1.59177955556374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13079.54    -13079.54   -13254.864   -13254.864    339.17571    339.17571    68171.098    68171.098    75.980019    75.980019 
   13000   -13080.066   -13080.066   -13253.245   -13253.245    335.02643    335.02643    68197.634    68197.634   -27.066152   -27.066152 
Loop time of 70.1215 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.232 ns/day, 19.478 hours/ns, 14.261 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.797     | 69.797     | 69.797     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056789   | 0.056789   | 0.056789   |   0.0 |  0.08
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.24814    | 0.24814    | 0.24814    |   0.0 |  0.35
Other   |            | 0.01967    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320276.0 ave      320276 max      320276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320276
Ave neighs/atom = 80.069000
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 = 333.343371765689, Press = 4.12042381202695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13080.066   -13080.066   -13253.245   -13253.245    335.02643    335.02643    68197.634    68197.634   -27.066152   -27.066152 
   14000   -13084.906   -13084.906   -13253.277   -13253.277    325.72559    325.72559    68255.332    68255.332   -686.08716   -686.08716 
Loop time of 73.9795 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.550 hours/ns, 13.517 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.535     | 73.535     | 73.535     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066917   | 0.066917   | 0.066917   |   0.0 |  0.09
Output  | 2.64e-05   | 2.64e-05   | 2.64e-05   |   0.0 |  0.00
Modify  | 0.33876    | 0.33876    | 0.33876    |   0.0 |  0.46
Other   |            | 0.03917    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320320.0 ave      320320 max      320320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320320
Ave neighs/atom = 80.080000
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 = 333.365872368806, Press = -0.827168309457955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13084.906   -13084.906   -13253.277   -13253.277    325.72559    325.72559    68255.332    68255.332   -686.08716   -686.08716 
   15000   -13080.642   -13080.642   -13252.115   -13252.115    331.72599    331.72599    68135.589    68135.589    602.40864    602.40864 
Loop time of 71.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.214 ns/day, 19.768 hours/ns, 14.052 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.843     | 70.843     | 70.843     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056614   | 0.056614   | 0.056614   |   0.0 |  0.08
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.24667    | 0.24667    | 0.24667    |   0.0 |  0.35
Other   |            | 0.01894    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320358.0 ave      320358 max      320358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320358
Ave neighs/atom = 80.089500
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 = 333.341708205207, Press = -3.36163485731347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13080.642   -13080.642   -13252.115   -13252.115    331.72599    331.72599    68135.589    68135.589    602.40864    602.40864 
   16000   -13084.171   -13084.171   -13254.891   -13254.891    330.26999    330.26999    68106.158    68106.158    714.77864    714.77864 
Loop time of 72.147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.041 hours/ns, 13.861 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.822     | 71.822     | 71.822     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056556   | 0.056556   | 0.056556   |   0.0 |  0.08
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.24913    | 0.24913    | 0.24913    |   0.0 |  0.35
Other   |            | 0.01906    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320452.0 ave      320452 max      320452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320452
Ave neighs/atom = 80.113000
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 = 333.248103111779, Press = 3.26978357789825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13084.171   -13084.171   -13254.891   -13254.891    330.26999    330.26999    68106.158    68106.158    714.77864    714.77864 
   17000   -13081.607   -13081.607   -13253.695   -13253.695    332.91596    332.91596     68196.89     68196.89   -58.936002   -58.936002 
Loop time of 70.6005 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.224 ns/day, 19.611 hours/ns, 14.164 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.236     | 70.236     | 70.236     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09841    | 0.09841    | 0.09841    |   0.0 |  0.14
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.24755    | 0.24755    | 0.24755    |   0.0 |  0.35
Other   |            | 0.01899    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320598.0 ave      320598 max      320598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320598
Ave neighs/atom = 80.149500
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 = 333.077289847339, Press = 2.98670183982465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13081.607   -13081.607   -13253.695   -13253.695    332.91596    332.91596     68196.89     68196.89   -58.936002   -58.936002 
   18000   -13082.839   -13082.839   -13251.173   -13251.173     325.6528     325.6528     68219.56     68219.56   -115.47982   -115.47982 
Loop time of 70.4429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.227 ns/day, 19.567 hours/ns, 14.196 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.098     | 70.098     | 70.098     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036447   | 0.036447   | 0.036447   |   0.0 |  0.05
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.28915    | 0.28915    | 0.28915    |   0.0 |  0.41
Other   |            | 0.01911    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320466.0 ave      320466 max      320466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320466
Ave neighs/atom = 80.116500
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 = 333.059583527871, Press = 0.659087562483488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13082.839   -13082.839   -13251.173   -13251.173     325.6528     325.6528     68219.56     68219.56   -115.47982   -115.47982 
   19000   -13077.595   -13077.595    -13252.22    -13252.22    337.82357    337.82357    68194.242    68194.242     176.9754     176.9754 
Loop time of 72.4544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.126 hours/ns, 13.802 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.99      | 71.99      | 71.99      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097241   | 0.097241   | 0.097241   |   0.0 |  0.13
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.32763    | 0.32763    | 0.32763    |   0.0 |  0.45
Other   |            | 0.03923    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320374.0 ave      320374 max      320374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320374
Ave neighs/atom = 80.093500
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 = 332.960876873648, Press = 0.665850327989643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13077.595   -13077.595    -13252.22    -13252.22    337.82357    337.82357    68194.242    68194.242     176.9754     176.9754 
   20000   -13082.695   -13082.695   -13252.787   -13252.787    329.05347    329.05347    68179.543    68179.543    155.37867    155.37867 
Loop time of 68.9875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.163 hours/ns, 14.495 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.645     | 68.645     | 68.645     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056577   | 0.056577   | 0.056577   |   0.0 |  0.08
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.22675    | 0.22675    | 0.22675    |   0.0 |  0.33
Other   |            | 0.05907    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320466.0 ave      320466 max      320466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320466
Ave neighs/atom = 80.116500
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 = 332.997675265727, Press = 1.46055857652806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13082.695   -13082.695   -13252.787   -13252.787    329.05347    329.05347    68179.543    68179.543    155.37867    155.37867 
   21000   -13076.736   -13076.736   -13249.275   -13249.275    333.78972    333.78972    68279.695    68279.695    -485.8166    -485.8166 
Loop time of 76.4604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.239 hours/ns, 13.079 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.987     | 75.987     | 75.987     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056636   | 0.056636   | 0.056636   |   0.0 |  0.07
Output  | 8.65e-05   | 8.65e-05   | 8.65e-05   |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.52
Other   |            | 0.01898    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320364.0 ave      320364 max      320364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320364
Ave neighs/atom = 80.091000
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 = 333.105392195184, Press = 1.49447074091021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13076.736   -13076.736   -13249.275   -13249.275    333.78972    333.78972    68279.695    68279.695    -485.8166    -485.8166 
   22000   -13084.072   -13084.072   -13253.168   -13253.168    327.12763    327.12763     68265.73     68265.73   -712.27417   -712.27417 
Loop time of 69.5351 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.243 ns/day, 19.315 hours/ns, 14.381 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.233     | 69.233     | 69.233     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056647   | 0.056647   | 0.056647   |   0.0 |  0.08
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.22639    | 0.22639    | 0.22639    |   0.0 |  0.33
Other   |            | 0.01893    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320152.0 ave      320152 max      320152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320152
Ave neighs/atom = 80.038000
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 = 333.191670059862, Press = -1.27061031604011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13084.072   -13084.072   -13253.168   -13253.168    327.12763    327.12763     68265.73     68265.73   -712.27417   -712.27417 
   23000   -13075.653   -13075.653   -13250.412   -13250.412    338.08337    338.08337    68142.355    68142.355    701.58021    701.58021 
Loop time of 73.8984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.527 hours/ns, 13.532 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.464     | 73.464     | 73.464     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036467   | 0.036467   | 0.036467   |   0.0 |  0.05
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.35878    | 0.35878    | 0.35878    |   0.0 |  0.49
Other   |            | 0.03899    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      320018.0 ave      320018 max      320018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320018
Ave neighs/atom = 80.004500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68192.2519678495

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0