# 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 4.049999177455902*${_u_distance}
variable latticeconst_converted equal 4.049999177455902*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499991774559
Lattice spacing in x,y,z = 4.0499992 4.0499992 4.0499992
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 (40.499992 40.499992 40.499992)
  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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 66430.0845246695    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0845246695*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0845246695 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -13250.129   -13250.129       -13412       -13412       313.15       313.15    66430.085    66430.085    2602.6939    2602.6939 
    1000   -13076.658   -13076.658   -13250.544   -13250.544    336.39383    336.39383    67329.421    67329.421   -85.122889   -85.122889 
Loop time of 102.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.846 ns/day, 28.379 hours/ns, 9.788 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.92     | 101.92     | 101.92     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038658   | 0.038658   | 0.038658   |   0.0 |  0.04
Output  | 5.25e-05   | 5.25e-05   | 5.25e-05   |   0.0 |  0.00
Modify  | 0.19343    | 0.19343    | 0.19343    |   0.0 |  0.19
Other   |            | 0.01851    |            |       |  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:      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   -13076.658   -13076.658   -13250.544   -13250.544    336.39383    336.39383    67329.421    67329.421   -85.122889   -85.122889 
    2000   -13090.105   -13090.105   -13246.984   -13246.984    303.49283    303.49283    67342.202    67342.202   -366.05123   -366.05123 
Loop time of 98.3802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.878 ns/day, 27.328 hours/ns, 10.165 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.145     | 98.145     | 98.145     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038676   | 0.038676   | 0.038676   |   0.0 |  0.04
Output  | 4.94e-05   | 4.94e-05   | 4.94e-05   |   0.0 |  0.00
Modify  | 0.17794    | 0.17794    | 0.17794    |   0.0 |  0.18
Other   |            | 0.01847    |            |       |  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:      323434.0 ave      323434 max      323434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323434
Ave neighs/atom = 80.858500
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   -13090.105   -13090.105   -13246.984   -13246.984    303.49283    303.49283    67342.202    67342.202   -366.05123   -366.05123 
    3000   -13082.328   -13082.328   -13244.947   -13244.947    314.59767    314.59767    67346.931    67346.931   -271.70223   -271.70223 
Loop time of 102.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.847 ns/day, 28.351 hours/ns, 9.798 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.83     | 101.83     | 101.83     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039167   | 0.039167   | 0.039167   |   0.0 |  0.04
Output  | 5.1e-05    | 5.1e-05    | 5.1e-05    |   0.0 |  0.00
Modify  | 0.17969    | 0.17969    | 0.17969    |   0.0 |  0.18
Other   |            | 0.01868    |            |       |  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:      323234.0 ave      323234 max      323234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323234
Ave neighs/atom = 80.808500
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   -13082.328   -13082.328   -13244.947   -13244.947    314.59767    314.59767    67346.931    67346.931   -271.70223   -271.70223 
    4000   -13086.602   -13086.602   -13251.071   -13251.071    318.17671    318.17671    67305.067    67305.067   0.22405953   0.22405953 
Loop time of 105.906 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.418 hours/ns, 9.442 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.63     | 105.63     | 105.63     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07908    | 0.07908    | 0.07908    |   0.0 |  0.07
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.18084    | 0.18084    | 0.18084    |   0.0 |  0.17
Other   |            | 0.01855    |            |       |  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:      323184.0 ave      323184 max      323184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323184
Ave neighs/atom = 80.796000
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   -13086.602   -13086.602   -13251.071   -13251.071    318.17671    318.17671    67305.067    67305.067   0.22405953   0.22405953 
    5000   -13084.517   -13084.517   -13247.415   -13247.415    315.13602    315.13602    67261.457    67261.457    685.65821    685.65821 
Loop time of 97.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.887 ns/day, 27.069 hours/ns, 10.262 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.231     | 97.231     | 97.231     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038812   | 0.038812   | 0.038812   |   0.0 |  0.04
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.1587     | 0.1587     | 0.1587     |   0.0 |  0.16
Other   |            | 0.01838    |            |       |  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:      323314.0 ave      323314 max      323314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323314
Ave neighs/atom = 80.828500
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 = 315.233019170544, Press = -111.636958658988
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   -13084.517   -13084.517   -13247.415   -13247.415    315.13602    315.13602    67261.457    67261.457    685.65821    685.65821 
    6000   -13083.944   -13083.944   -13246.881   -13246.881    315.21151    315.21151    67368.314    67368.314   -545.50264   -545.50264 
Loop time of 101.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.097 hours/ns, 9.887 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.9      | 100.9      | 100.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039793   | 0.039793   | 0.039793   |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.19338    | 0.19338    | 0.19338    |   0.0 |  0.19
Other   |            | 0.01835    |            |       |  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:      323494.0 ave      323494 max      323494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323494
Ave neighs/atom = 80.873500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.516739646608, Press = -40.278816559356
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   -13083.944   -13083.944   -13246.881   -13246.881    315.21151    315.21151    67368.314    67368.314   -545.50264   -545.50264 
    7000   -13088.731   -13088.731   -13247.504   -13247.504    307.15732    307.15732    67428.368    67428.368   -1359.1075   -1359.1075 
Loop time of 102.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.556 hours/ns, 9.728 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.5      | 102.5      | 102.5      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059024   | 0.059024   | 0.059024   |   0.0 |  0.06
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.20556    | 0.20556    | 0.20556    |   0.0 |  0.20
Other   |            | 0.03524    |            |       |  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:      323164.0 ave      323164 max      323164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323164
Ave neighs/atom = 80.791000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.110102288643, Press = 3.58218294297889
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   -13088.731   -13088.731   -13247.504   -13247.504    307.15732    307.15732    67428.368    67428.368   -1359.1075   -1359.1075 
    8000   -13083.752   -13083.752   -13245.481   -13245.481    312.87455    312.87455    67317.491    67317.491    45.124036    45.124036 
Loop time of 99.2448 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.568 hours/ns, 10.076 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.964     | 98.964     | 98.964     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039024   | 0.039024   | 0.039024   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.22319    | 0.22319    | 0.22319    |   0.0 |  0.22
Other   |            | 0.01854    |            |       |  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:      322974.0 ave      322974 max      322974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322974
Ave neighs/atom = 80.743500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.021894808633, Press = 10.0996938575595
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   -13083.752   -13083.752   -13245.481   -13245.481    312.87455    312.87455    67317.491    67317.491    45.124036    45.124036 
    9000    -13085.35    -13085.35   -13242.614   -13242.614     304.2381     304.2381    67270.374    67270.374     685.6587     685.6587 
Loop time of 98.1319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.848     | 97.848     | 97.848     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03881    | 0.03881    | 0.03881    |   0.0 |  0.04
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.206      | 0.206      | 0.206      |   0.0 |  0.21
Other   |            | 0.0388     |            |       |  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:      323192.0 ave      323192 max      323192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323192
Ave neighs/atom = 80.798000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.678632185769, Press = 1.47194702315181
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    -13085.35    -13085.35   -13242.614   -13242.614     304.2381     304.2381    67270.374    67270.374     685.6587     685.6587 
   10000   -13084.413   -13084.413   -13246.899   -13246.899    314.33936    314.33936    67303.301    67303.301    182.19312    182.19312 
Loop time of 94.0416 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.919 ns/day, 26.123 hours/ns, 10.634 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.755     | 93.755     | 93.755     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038939   | 0.038939   | 0.038939   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.20861    | 0.20861    | 0.20861    |   0.0 |  0.22
Other   |            | 0.03869    |            |       |  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:      323484.0 ave      323484 max      323484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323484
Ave neighs/atom = 80.871000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.580589684175, Press = -3.04947267811557
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   -13084.413   -13084.413   -13246.899   -13246.899    314.33936    314.33936    67303.301    67303.301    182.19312    182.19312 
   11000   -13081.582   -13081.582   -13244.958   -13244.958    316.06125    316.06125    67379.534    67379.534   -637.31417   -637.31417 
Loop time of 86.0111 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.005 ns/day, 23.892 hours/ns, 11.626 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.759     | 85.759     | 85.759     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048801   | 0.048801   | 0.048801   |   0.0 |  0.06
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.18468    | 0.18468    | 0.18468    |   0.0 |  0.21
Other   |            | 0.01844    |            |       |  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:      323340.0 ave      323340 max      323340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323340
Ave neighs/atom = 80.835000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.515125740171, Press = -1.06731730132154
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   -13081.582   -13081.582   -13244.958   -13244.958    316.06125    316.06125    67379.534    67379.534   -637.31417   -637.31417 
   12000   -13087.787   -13087.787   -13249.229   -13249.229    312.32141    312.32141     67332.38     67332.38   -327.79855   -327.79855 
Loop time of 86.0614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.004 ns/day, 23.906 hours/ns, 11.620 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.839     | 85.839     | 85.839     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038887   | 0.038887   | 0.038887   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.16459    | 0.16459    | 0.16459    |   0.0 |  0.19
Other   |            | 0.01868    |            |       |  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:      323056.0 ave      323056 max      323056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323056
Ave neighs/atom = 80.764000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.822543489235, Press = 3.09976329421316
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   -13087.787   -13087.787   -13249.229   -13249.229    312.32141    312.32141     67332.38     67332.38   -327.79855   -327.79855 
   13000   -13085.796   -13085.796   -13244.063   -13244.063    306.17841    306.17841    67266.174    67266.174    683.80828    683.80828 
Loop time of 85.1361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.015 ns/day, 23.649 hours/ns, 11.746 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.914     | 84.914     | 84.914     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03883    | 0.03883    | 0.03883    |   0.0 |  0.05
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16418    | 0.16418    | 0.16418    |   0.0 |  0.19
Other   |            | 0.01859    |            |       |  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:      323228.0 ave      323228 max      323228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323228
Ave neighs/atom = 80.807000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.904214169216, Press = 2.36023891684382
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   -13085.796   -13085.796   -13244.063   -13244.063    306.17841    306.17841    67266.174    67266.174    683.80828    683.80828 
   14000   -13084.256   -13084.256   -13248.322   -13248.322    317.39565    317.39565    67251.077    67251.077     770.7974     770.7974 
Loop time of 84.4705 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.464 hours/ns, 11.838 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.249     | 84.249     | 84.249     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038524   | 0.038524   | 0.038524   |   0.0 |  0.05
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.16414    | 0.16414    | 0.16414    |   0.0 |  0.19
Other   |            | 0.01838    |            |       |  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:      323556.0 ave      323556 max      323556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323556
Ave neighs/atom = 80.889000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.772397634414, Press = -0.985768969818024
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   -13084.256   -13084.256   -13248.322   -13248.322    317.39565    317.39565    67251.077    67251.077     770.7974     770.7974 
   15000   -13089.302   -13089.302   -13248.312   -13248.312    307.61582    307.61582    67314.723    67314.723   -57.240534   -57.240534 
Loop time of 84.9585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.600 hours/ns, 11.770 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.738     | 84.738     | 84.738     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038258   | 0.038258   | 0.038258   |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.16387    | 0.16387    | 0.16387    |   0.0 |  0.19
Other   |            | 0.01826    |            |       |  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:      323438.0 ave      323438 max      323438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323438
Ave neighs/atom = 80.859500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.677504115255, Press = -4.55687587743497
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   -13089.302   -13089.302   -13248.312   -13248.312    307.61582    307.61582    67314.723    67314.723   -57.240534   -57.240534 
   16000   -13083.641   -13083.641   -13245.343   -13245.343    312.82342    312.82342    67440.234    67440.234   -1314.9349   -1314.9349 
Loop time of 85.369 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.012 ns/day, 23.714 hours/ns, 11.714 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.128     | 85.128     | 85.128     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05692    | 0.05692    | 0.05692    |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.16578    | 0.16578    | 0.16578    |   0.0 |  0.19
Other   |            | 0.01855    |            |       |  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:      323380.0 ave      323380 max      323380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323380
Ave neighs/atom = 80.845000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.67439047543, Press = -0.637246422173376
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   -13083.641   -13083.641   -13245.343   -13245.343    312.82342    312.82342    67440.234    67440.234   -1314.9349   -1314.9349 
   17000   -13087.306   -13087.306   -13247.974   -13247.974    310.82302    310.82302    67317.089    67317.089   -46.479426   -46.479426 
Loop time of 85.0235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.618 hours/ns, 11.761 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.801     | 84.801     | 84.801     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038441   | 0.038441   | 0.038441   |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.16598    | 0.16598    | 0.16598    |   0.0 |  0.20
Other   |            | 0.01845    |            |       |  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:      322876.0 ave      322876 max      322876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322876
Ave neighs/atom = 80.719000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.78443421259, Press = 1.9821795637599
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   -13087.306   -13087.306   -13247.974   -13247.974    310.82302    310.82302    67317.089    67317.089   -46.479426   -46.479426 
   18000   -13079.433   -13079.433   -13243.963   -13243.963    318.29353    318.29353    67309.469    67309.469    286.93416    286.93416 
Loop time of 84.5673 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.491 hours/ns, 11.825 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.346     | 84.346     | 84.346     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038562   | 0.038562   | 0.038562   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.16409    | 0.16409    | 0.16409    |   0.0 |  0.19
Other   |            | 0.01873    |            |       |  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:      323326.0 ave      323326 max      323326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323326
Ave neighs/atom = 80.831500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930372396249, Press = -0.227964850422934
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   -13079.433   -13079.433   -13243.963   -13243.963    318.29353    318.29353    67309.469    67309.469    286.93416    286.93416 
   19000    -13085.26    -13085.26   -13251.211   -13251.211    321.04331    321.04331    67306.134    67306.134   -17.602687   -17.602687 
Loop time of 83.9378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.316 hours/ns, 11.914 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.717     | 83.717     | 83.717     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03847    | 0.03847    | 0.03847    |   0.0 |  0.05
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.16404    | 0.16404    | 0.16404    |   0.0 |  0.20
Other   |            | 0.01842    |            |       |  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:      323330.0 ave      323330 max      323330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323330
Ave neighs/atom = 80.832500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.983970832117, Press = -0.460867858625669
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    -13085.26    -13085.26   -13251.211   -13251.211    321.04331    321.04331    67306.134    67306.134   -17.602687   -17.602687 
   20000   -13083.706   -13083.706   -13249.297   -13249.297    320.34626    320.34626    67351.223    67351.223   -462.72603   -462.72603 
Loop time of 85.9419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.005 ns/day, 23.873 hours/ns, 11.636 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.679     | 85.679     | 85.679     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058766   | 0.058766   | 0.058766   |   0.0 |  0.07
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.16426    | 0.16426    | 0.16426    |   0.0 |  0.19
Other   |            | 0.04005    |            |       |  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:      323272.0 ave      323272 max      323272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323272
Ave neighs/atom = 80.818000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.084256635051, Press = -1.11497064252663
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   -13083.706   -13083.706   -13249.297   -13249.297    320.34626    320.34626    67351.223    67351.223   -462.72603   -462.72603 
   21000   -13081.235   -13081.235   -13245.143   -13245.143    317.09076    317.09076    67402.402    67402.402   -870.15788   -870.15788 
Loop time of 84.8092 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.558 hours/ns, 11.791 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.588     | 84.588     | 84.588     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038562   | 0.038562   | 0.038562   |   0.0 |  0.05
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.164      | 0.164      | 0.164      |   0.0 |  0.19
Other   |            | 0.01848    |            |       |  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:      323210.0 ave      323210 max      323210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323210
Ave neighs/atom = 80.802500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.150832400615, Press = 2.00479622855353
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   -13081.235   -13081.235   -13245.143   -13245.143    317.09076    317.09076    67402.402    67402.402   -870.15788   -870.15788 
   22000   -13081.856   -13081.856   -13244.773   -13244.773    315.17462    315.17462     67240.09     67240.09    1043.4864    1043.4864 
Loop time of 85.4333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.011 ns/day, 23.731 hours/ns, 11.705 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.172     | 85.172     | 85.172     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038883   | 0.038883   | 0.038883   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.18403    | 0.18403    | 0.18403    |   0.0 |  0.22
Other   |            | 0.03853    |            |       |  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:      323102.0 ave      323102 max      323102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323102
Ave neighs/atom = 80.775500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.205872971785, Press = 1.85100368073851
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   -13081.856   -13081.856   -13244.773   -13244.773    315.17462    315.17462     67240.09     67240.09    1043.4864    1043.4864 
   23000   -13089.584   -13089.584   -13247.307   -13247.307    305.12634    305.12634    67247.717    67247.717     726.6634     726.6634 
Loop time of 83.8694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.297 hours/ns, 11.923 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.647     | 83.647     | 83.647     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038647   | 0.038647   | 0.038647   |   0.0 |  0.05
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.20
Other   |            | 0.0187     |            |       |  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:      323452.0 ave      323452 max      323452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323452
Ave neighs/atom = 80.863000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.174372783016, Press = -0.915067898944469
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 
   23000   -13089.584   -13089.584   -13247.307   -13247.307    305.12634    305.12634    67247.717    67247.717     726.6634     726.6634 
   24000   -13083.514   -13083.514   -13247.124   -13247.124    316.51583    316.51583    67336.008    67336.008   -174.07264   -174.07264 
Loop time of 85.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.622 hours/ns, 11.759 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.796     | 84.796     | 84.796     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03847    | 0.03847    | 0.03847    |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.18532    | 0.18532    | 0.18532    |   0.0 |  0.22
Other   |            | 0.01854    |            |       |  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:      323462.0 ave      323462 max      323462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323462
Ave neighs/atom = 80.865500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.07128151869, Press = -0.894266269968692
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 
   24000   -13083.514   -13083.514   -13247.124   -13247.124    316.51583    316.51583    67336.008    67336.008   -174.07264   -174.07264 
   25000   -13089.984   -13089.984   -13250.475   -13250.475    310.48221    310.48221    67344.453    67344.453    -506.6988    -506.6988 
Loop time of 87.0874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.191 hours/ns, 11.483 timesteps/s
92.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.801     | 86.801     | 86.801     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080616   | 0.080616   | 0.080616   |   0.0 |  0.09
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.1869     | 0.1869     | 0.1869     |   0.0 |  0.21
Other   |            | 0.01865    |            |       |  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:      323164.0 ave      323164 max      323164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323164
Ave neighs/atom = 80.791000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67317.0942908848

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0