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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.032082714140415*${_u_distance}
variable latticeconst_converted equal 4.032082714140415*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208271414042
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000511885 secs

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

# specify which KIM Model to use
pair_style    kim EAM_ErcolessiAdams_1994_Al__MO_324507536345_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
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 65552.3549080547    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*${_u_distance})
variable      V0_metal equal 65552.3549080547/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3549080547*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3549080547 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    65552.355    65552.355    2637.5281    2637.5281 
    1000    -13108.95    -13108.95   -13280.402   -13280.402    331.68636    331.68636     66585.63     66585.63   -188.37435   -188.37435 
Loop time of 30.1842 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.862 ns/day, 8.384 hours/ns, 33.130 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.742     | 29.742     | 29.742     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060588   | 0.060588   | 0.060588   |   0.0 |  0.20
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36124    | 0.36124    | 0.36124    |   0.0 |  1.20
Other   |            | 0.02021    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13108.95    -13108.95   -13280.402   -13280.402    331.68636    331.68636     66585.63     66585.63   -188.37435   -188.37435 
    2000   -13118.653   -13118.653   -13279.928   -13279.928    311.99655    311.99655     66598.84     66598.84   -664.96746   -664.96746 
Loop time of 35.1138 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.461 ns/day, 9.754 hours/ns, 28.479 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.561     | 34.561     | 34.561     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047279   | 0.047279   | 0.047279   |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.44426    | 0.44426    | 0.44426    |   0.0 |  1.27
Other   |            | 0.0614     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425346 ave 425346 max 425346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425346
Ave neighs/atom = 106.337
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13118.653   -13118.653   -13279.928   -13279.928    311.99655    311.99655     66598.84     66598.84   -664.96746   -664.96746 
    3000   -13117.081   -13117.081     -13279.7     -13279.7    314.59849    314.59849    66544.599    66544.599   -177.95588   -177.95588 
Loop time of 37.7828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.287 ns/day, 10.495 hours/ns, 26.467 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.17      | 37.17      | 37.17      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10084    | 0.10084    | 0.10084    |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.47115    | 0.47115    | 0.47115    |   0.0 |  1.25
Other   |            | 0.04037    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424948 ave 424948 max 424948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424948
Ave neighs/atom = 106.237
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13117.081   -13117.081     -13279.7     -13279.7    314.59849    314.59849    66544.599    66544.599   -177.95588   -177.95588 
    4000   -13114.107   -13114.107   -13275.986   -13275.986     313.1648     313.1648    66556.974    66556.974   -3.8574431   -3.8574431 
Loop time of 37.3265 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.686     | 36.686     | 36.686     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.40
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.42889    | 0.42889    | 0.42889    |   0.0 |  1.15
Other   |            | 0.06039    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426478 ave 426478 max 426478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426478
Ave neighs/atom = 106.62
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13114.107   -13114.107   -13275.986   -13275.986     313.1648     313.1648    66556.974    66556.974   -3.8574431   -3.8574431 
    5000   -13119.413   -13119.413   -13280.815   -13280.815    312.24183    312.24183    66545.576    66545.576   -183.16015   -183.16015 
Loop time of 37.3973 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.310 ns/day, 10.388 hours/ns, 26.740 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.764     | 36.764     | 36.764     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49158    | 0.49158    | 0.49158    |   0.0 |  1.31
Other   |            | 0.02053    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425740 ave 425740 max 425740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425740
Ave neighs/atom = 106.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.291119937161, Press = -76.7760118764489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13119.413   -13119.413   -13280.815   -13280.815    312.24183    312.24183    66545.576    66545.576   -183.16015   -183.16015 
    6000   -13113.868   -13113.868   -13275.222   -13275.222    312.14983    312.14983    66611.174    66611.174   -545.16474   -545.16474 
Loop time of 36.5106 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.142 hours/ns, 27.389 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.854     | 35.854     | 35.854     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060816   | 0.060816   | 0.060816   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5755     | 0.5755     | 0.5755     |   0.0 |  1.58
Other   |            | 0.02064    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426310 ave 426310 max 426310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426310
Ave neighs/atom = 106.578
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 = 312.946949856477, Press = -1.27981631699383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13113.868   -13113.868   -13275.222   -13275.222    312.14983    312.14983    66611.174    66611.174   -545.16474   -545.16474 
    7000   -13119.821   -13119.821    -13278.52    -13278.52    307.01362    307.01362    66481.578    66481.578    593.48359    593.48359 
Loop time of 35.7784 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.938 hours/ns, 27.950 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.242     | 35.242     | 35.242     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082319   | 0.082319   | 0.082319   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41385    | 0.41385    | 0.41385    |   0.0 |  1.16
Other   |            | 0.0407     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425344 ave 425344 max 425344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425344
Ave neighs/atom = 106.336
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 = 313.080660691216, Press = 10.4933067403842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13119.821   -13119.821    -13278.52    -13278.52    307.01362    307.01362    66481.578    66481.578    593.48359    593.48359 
    8000   -13115.167   -13115.167   -13276.917   -13276.917    312.91677    312.91677    66453.802    66453.802    1159.3055    1159.3055 
Loop time of 35.8333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.411 ns/day, 9.954 hours/ns, 27.907 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.318     | 35.318     | 35.318     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040699   | 0.040699   | 0.040699   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41392    | 0.41392    | 0.41392    |   0.0 |  1.16
Other   |            | 0.06056    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427744 ave 427744 max 427744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427744
Ave neighs/atom = 106.936
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 = 312.976682581182, Press = -7.6005834539407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13115.167   -13115.167   -13276.917   -13276.917    312.91677    312.91677    66453.802    66453.802    1159.3055    1159.3055 
    9000   -13119.932   -13119.932   -13278.581   -13278.581     306.9189     306.9189    66589.621    66589.621   -486.64728   -486.64728 
Loop time of 35.5847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.428 ns/day, 9.885 hours/ns, 28.102 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.896     | 34.896     | 34.896     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.37
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.48644    | 0.48644    | 0.48644    |   0.0 |  1.37
Other   |            | 0.07101    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427998 ave 427998 max 427998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427998
Ave neighs/atom = 106.999
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 = 312.860036717447, Press = -9.17843943357261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13119.932   -13119.932   -13278.581   -13278.581     306.9189     306.9189    66589.621    66589.621   -486.64728   -486.64728 
   10000    -13114.07    -13114.07   -13277.727   -13277.727    316.60695    316.60695    66618.059    66618.059   -742.98416   -742.98416 
Loop time of 36.0824 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.023 hours/ns, 27.714 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.502     | 35.502     | 35.502     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12666    | 0.12666    | 0.12666    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43309    | 0.43309    | 0.43309    |   0.0 |  1.20
Other   |            | 0.02042    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425368 ave 425368 max 425368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425368
Ave neighs/atom = 106.342
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 = 312.443523524151, Press = 1.15829586403155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13114.07    -13114.07   -13277.727   -13277.727    316.60695    316.60695    66618.059    66618.059   -742.98416   -742.98416 
   11000   -13118.092   -13118.092   -13280.364   -13280.364    313.92677    313.92677    66529.186    66529.186    165.73911    165.73911 
Loop time of 37.4674 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.306 ns/day, 10.408 hours/ns, 26.690 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.801     | 36.801     | 36.801     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15115    | 0.15115    | 0.15115    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45449    | 0.45449    | 0.45449    |   0.0 |  1.21
Other   |            | 0.0606     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424948 ave 424948 max 424948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424948
Ave neighs/atom = 106.237
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 = 312.53882545636, Press = 2.30961143190333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13118.092   -13118.092   -13280.364   -13280.364    313.92677    313.92677    66529.186    66529.186    165.73911    165.73911 
   12000   -13115.276   -13115.276    -13277.98    -13277.98    314.76221    314.76221    66508.312    66508.312    596.80345    596.80345 
Loop time of 36.3263 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.378 ns/day, 10.091 hours/ns, 27.528 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.671     | 35.671     | 35.671     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14054    | 0.14054    | 0.14054    |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46413    | 0.46413    | 0.46413    |   0.0 |  1.28
Other   |            | 0.05081    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426348 ave 426348 max 426348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426348
Ave neighs/atom = 106.587
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 = 312.868774190065, Press = -1.51117088529244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13115.276   -13115.276    -13277.98    -13277.98    314.76221    314.76221    66508.312    66508.312    596.80345    596.80345 
   13000   -13116.131   -13116.131   -13276.717   -13276.717    310.66375    310.66375     66552.39     66552.39    147.07319    147.07319 
Loop time of 35.9724 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.992 hours/ns, 27.799 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.396     | 35.396     | 35.396     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10101    | 0.10101    | 0.10101    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43436    | 0.43436    | 0.43436    |   0.0 |  1.21
Other   |            | 0.04064    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427086 ave 427086 max 427086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427086
Ave neighs/atom = 106.772
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 = 313.003213717182, Press = -2.11766845737695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13116.131   -13116.131   -13276.717   -13276.717    310.66375    310.66375     66552.39     66552.39    147.07319    147.07319 
   14000   -13115.834   -13115.834   -13276.406   -13276.406    310.63791    310.63791    66620.708    66620.708   -801.71425   -801.71425 
Loop time of 33.8712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.409 hours/ns, 29.524 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.225     | 33.225     | 33.225     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17235    | 0.17235    | 0.17235    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41287    | 0.41287    | 0.41287    |   0.0 |  1.22
Other   |            | 0.06062    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426020 ave 426020 max 426020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426020
Ave neighs/atom = 106.505
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 = 313.19432099626, Press = 0.562235543484914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13115.834   -13115.834   -13276.406   -13276.406    310.63791    310.63791    66620.708    66620.708   -801.71425   -801.71425 
   15000     -13115.7     -13115.7   -13278.654   -13278.654    315.24566    315.24566    66514.841    66514.841    451.52382    451.52382 
Loop time of 31.8036 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.834 hours/ns, 31.443 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.208     | 31.208     | 31.208     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10115    | 0.10115    | 0.10115    |   0.0 |  0.32
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.45357    | 0.45357    | 0.45357    |   0.0 |  1.43
Other   |            | 0.04058    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424950 ave 424950 max 424950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424950
Ave neighs/atom = 106.237
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 = 313.000670807591, Press = 4.27188642170584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -13115.7     -13115.7   -13278.654   -13278.654    315.24566    315.24566    66514.841    66514.841    451.52382    451.52382 
   16000   -13119.841   -13119.841   -13281.086   -13281.086    311.93908    311.93908     66437.79     66437.79    1228.6737    1228.6737 
Loop time of 31.6143 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.631 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.027     | 31.027     | 31.027     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081242   | 0.081242   | 0.081242   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4653     | 0.4653     | 0.4653     |   0.0 |  1.47
Other   |            | 0.04074    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426890 ave 426890 max 426890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426890
Ave neighs/atom = 106.722
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.922084583345, Press = -1.91283960572424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13119.841   -13119.841   -13281.086   -13281.086    311.93908    311.93908     66437.79     66437.79    1228.6737    1228.6737 
   17000   -13113.826   -13113.826   -13276.562   -13276.562    314.82473    314.82473    66561.294    66561.294    81.639643    81.639643 
Loop time of 30.7959 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.806 ns/day, 8.554 hours/ns, 32.472 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.292     | 30.292     | 30.292     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11077    | 0.11077    | 0.11077    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37272    | 0.37272    | 0.37272    |   0.0 |  1.21
Other   |            | 0.02033    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428112 ave 428112 max 428112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428112
Ave neighs/atom = 107.028
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 = 312.864295332567, Press = -2.47361011439762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13113.826   -13113.826   -13276.562   -13276.562    314.82473    314.82473    66561.294    66561.294    81.639643    81.639643 
   18000    -13118.87    -13118.87   -13278.723   -13278.723    309.24631    309.24631    66582.416    66582.416   -443.64376   -443.64376 
Loop time of 28.7253 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.008 ns/day, 7.979 hours/ns, 34.813 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.3       | 28.3       | 28.3       |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080407   | 0.080407   | 0.080407   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30398    | 0.30398    | 0.30398    |   0.0 |  1.06
Other   |            | 0.04048    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426182 ave 426182 max 426182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426182
Ave neighs/atom = 106.546
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 = 312.891628800036, Press = -0.41220765363688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13118.87    -13118.87   -13278.723   -13278.723    309.24631    309.24631    66582.416    66582.416   -443.64376   -443.64376 
   19000   -13113.333   -13113.333   -13274.473   -13274.473     311.7354     311.7354    66564.628    66564.628    56.029217    56.029217 
Loop time of 34.1382 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.531 ns/day, 9.483 hours/ns, 29.293 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.543     | 33.543     | 33.543     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.36
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.41231    | 0.41231    | 0.41231    |   0.0 |  1.21
Other   |            | 0.06105    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425520 ave 425520 max 425520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425520
Ave neighs/atom = 106.38
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 = 312.95626355675, Press = -0.371307727209297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13113.333   -13113.333   -13274.473   -13274.473     311.7354     311.7354    66564.628    66564.628    56.029217    56.029217 
   20000   -13118.205   -13118.205   -13276.902   -13276.902    307.00988    307.00988     66602.65     66602.65   -566.25587   -566.25587 
Loop time of 33.5273 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.577 ns/day, 9.313 hours/ns, 29.826 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.979     | 32.979     | 32.979     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081341   | 0.081341   | 0.081341   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38638    | 0.38638    | 0.38638    |   0.0 |  1.15
Other   |            | 0.0805     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425932 ave 425932 max 425932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425932
Ave neighs/atom = 106.483
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 = 312.927009856276, Press = 0.144704323635857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13118.205   -13118.205   -13276.902   -13276.902    307.00988    307.00988     66602.65     66602.65   -566.25587   -566.25587 
   21000   -13111.501   -13111.501   -13273.482   -13273.482    313.36283    313.36283    66567.041    66567.041    289.96827    289.96827 
Loop time of 33.9412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.546 ns/day, 9.428 hours/ns, 29.463 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.304     | 33.304     | 33.304     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091517   | 0.091517   | 0.091517   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47431    | 0.47431    | 0.47431    |   0.0 |  1.40
Other   |            | 0.07084    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424886 ave 424886 max 424886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424886
Ave neighs/atom = 106.222
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 = 312.898263786147, Press = 1.22514166295028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13111.501   -13111.501   -13273.482   -13273.482    313.36283    313.36283    66567.041    66567.041    289.96827    289.96827 
   22000    -13116.55    -13116.55   -13278.752   -13278.752    313.79047    313.79047    66447.777    66447.777     1364.708     1364.708 
Loop time of 31.9651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.879 hours/ns, 31.284 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.346     | 31.346     | 31.346     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1216     | 0.1216     | 0.1216     |   0.0 |  0.38
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.45706    | 0.45706    | 0.45706    |   0.0 |  1.43
Other   |            | 0.04059    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426004 ave 426004 max 426004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426004
Ave neighs/atom = 106.501
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
66548.9349921698

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0