# 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 3.607352703809738*${_u_distance}
variable latticeconst_converted equal 3.607352703809738*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.60735270380974
Lattice spacing in x,y,z = 3.60735 3.60735 3.60735
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000352144 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46942.4573939622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*1*${_u_distance})
variable      V0_metal equal 46942.4573939622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46942.4573939622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46942.4573939622 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.1544
  ghost atom cutoff = 12.1544
  binsize = 6.0772, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1544
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13967.534   -13967.534   -14139.743   -14139.743       333.15       333.15    46942.457    46942.457    3918.3476    3918.3476 
    1000   -13782.968   -13782.968   -13959.066   -13959.066    340.67349    340.67349    47436.843    47436.843    1279.6372    1279.6372 
Loop time of 100.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.859 ns/day, 27.951 hours/ns, 9.938 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.08     | 100.08     | 100.08     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.12
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.35271    | 0.35271    | 0.35271    |   0.0 |  0.35
Other   |            | 0.06376    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13782.968   -13782.968   -13959.066   -13959.066    340.67349    340.67349    47436.843    47436.843    1279.6372    1279.6372 
    2000   -13794.608   -13794.608   -13963.969   -13963.969    327.63968    327.63968    47460.251    47460.251    80.933703    80.933703 
Loop time of 100.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.856 ns/day, 28.026 hours/ns, 9.911 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.38     | 100.38     | 100.38     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21692    | 0.21692    | 0.21692    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23223    | 0.23223    | 0.23223    |   0.0 |  0.23
Other   |            | 0.06374    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51854e+06 ave 2.51854e+06 max 2.51854e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518542
Ave neighs/atom = 629.635
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13794.608   -13794.608   -13963.969   -13963.969    327.63968    327.63968    47460.251    47460.251    80.933703    80.933703 
    3000   -13791.184   -13791.184   -13967.208   -13967.208    340.53011    340.53011    47483.533    47483.533     -591.118     -591.118 
Loop time of 100.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.860 ns/day, 27.914 hours/ns, 9.951 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.11     | 100.11     | 100.11     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16247    | 0.16247    | 0.16247    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.19281    | 0.19281    | 0.19281    |   0.0 |  0.19
Other   |            | 0.02385    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51738e+06 ave 2.51738e+06 max 2.51738e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517380
Ave neighs/atom = 629.345
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13791.184   -13791.184   -13967.208   -13967.208    340.53011    340.53011    47483.533    47483.533     -591.118     -591.118 
    4000   -13790.931   -13790.931   -13962.307   -13962.307     331.5379     331.5379    47475.639    47475.639    -167.8185    -167.8185 
Loop time of 98.4649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.877 ns/day, 27.351 hours/ns, 10.156 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.087     | 98.087     | 98.087     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1027     | 0.1027     | 0.1027     |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.23115    | 0.23115    | 0.23115    |   0.0 |  0.23
Other   |            | 0.0436     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51603e+06 ave 2.51603e+06 max 2.51603e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516030
Ave neighs/atom = 629.008
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13790.931   -13790.931   -13962.307   -13962.307     331.5379     331.5379    47475.639    47475.639    -167.8185    -167.8185 
    5000   -13794.833   -13794.833   -13967.063   -13967.063    333.18887    333.18887    47437.864    47437.864    598.45996    598.45996 
Loop time of 97.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.219 hours/ns, 10.205 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.456     | 97.456     | 97.456     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12491    | 0.12491    | 0.12491    |   0.0 |  0.13
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.32961    | 0.32961    | 0.32961    |   0.0 |  0.34
Other   |            | 0.07932    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51621e+06 ave 2.51621e+06 max 2.51621e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516212
Ave neighs/atom = 629.053
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.039611466802, Press = -552.673464697276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13794.833   -13794.833   -13967.063   -13967.063    333.18887    333.18887    47437.864    47437.864    598.45996    598.45996 
    6000   -13787.449   -13787.449   -13963.231   -13963.231    340.06391    340.06391    47393.355    47393.355    2218.9975    2218.9975 
Loop time of 92.9045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.930 ns/day, 25.807 hours/ns, 10.764 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.495     | 92.495     | 92.495     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10591    | 0.10591    | 0.10591    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27939    | 0.27939    | 0.27939    |   0.0 |  0.30
Other   |            | 0.0238     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51809e+06 ave 2.51809e+06 max 2.51809e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518090
Ave neighs/atom = 629.523
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.710382328485, Press = -33.1095781046455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13787.449   -13787.449   -13963.231   -13963.231    340.06391    340.06391    47393.355    47393.355    2218.9975    2218.9975 
    7000    -13794.92    -13794.92   -13968.587   -13968.587    335.96998    335.96998    47394.055    47394.055     1794.122     1794.122 
Loop time of 107.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.921 hours/ns, 9.284 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.12     | 107.12     | 107.12     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18052    | 0.18052    | 0.18052    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32751    | 0.32751    | 0.32751    |   0.0 |  0.30
Other   |            | 0.08369    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52039e+06 ave 2.52039e+06 max 2.52039e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520386
Ave neighs/atom = 630.096
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.010599259982, Press = 10.5072991848071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13794.92    -13794.92   -13968.587   -13968.587    335.96998    335.96998    47394.055    47394.055     1794.122     1794.122 
    8000   -13789.539   -13789.539   -13962.636   -13962.636    334.86722    334.86722    47467.388    47467.388    70.928793    70.928793 
Loop time of 105.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.432 hours/ns, 9.438 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.51     | 105.51     | 105.51     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1421     | 0.1421     | 0.1421     |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27654    | 0.27654    | 0.27654    |   0.0 |  0.26
Other   |            | 0.02334    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51949e+06 ave 2.51949e+06 max 2.51949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519490
Ave neighs/atom = 629.872
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.938588472837, Press = 2.26153919922766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13789.539   -13789.539   -13962.636   -13962.636    334.86722    334.86722    47467.388    47467.388    70.928793    70.928793 
    9000   -13799.136   -13799.136   -13971.131   -13971.131    332.73589    332.73589    47469.066    47469.066   -552.73717   -552.73717 
Loop time of 97.9327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.204 hours/ns, 10.211 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.468     | 97.468     | 97.468     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13248    | 0.13248    | 0.13248    |   0.0 |  0.14
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.28801    | 0.28801    | 0.28801    |   0.0 |  0.29
Other   |            | 0.04402    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51727e+06 ave 2.51727e+06 max 2.51727e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517270
Ave neighs/atom = 629.317
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.452662817449, Press = -1.89995137800015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13799.136   -13799.136   -13971.131   -13971.131    332.73589    332.73589    47469.066    47469.066   -552.73717   -552.73717 
   10000   -13792.584   -13792.584   -13965.334   -13965.334    334.19733    334.19733    47491.826    47491.826   -812.08327   -812.08327 
Loop time of 94.4473 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.915 ns/day, 26.235 hours/ns, 10.588 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.905     | 93.905     | 93.905     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18216    | 0.18216    | 0.18216    |   0.0 |  0.19
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.31695    | 0.31695    | 0.31695    |   0.0 |  0.34
Other   |            | 0.04361    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51636e+06 ave 2.51636e+06 max 2.51636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516362
Ave neighs/atom = 629.091
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.367408159548, Press = -5.09029342140707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13792.584   -13792.584   -13965.334   -13965.334    334.19733    334.19733    47491.826    47491.826   -812.08327   -812.08327 
   11000   -13790.518   -13790.518   -13963.105   -13963.105    333.88014    333.88014     47494.06     47494.06   -709.16057   -709.16057 
Loop time of 88.0554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.460 hours/ns, 11.356 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.632     | 87.632     | 87.632     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16329    | 0.16329    | 0.16329    |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23614    | 0.23614    | 0.23614    |   0.0 |  0.27
Other   |            | 0.02386    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51632e+06 ave 2.51632e+06 max 2.51632e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516318
Ave neighs/atom = 629.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.340066991972, Press = -8.08957619909633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13790.518   -13790.518   -13963.105   -13963.105    333.88014    333.88014     47494.06     47494.06   -709.16057   -709.16057 
   12000   -13797.138   -13797.138   -13968.344   -13968.344    331.21043    331.21043    47453.883    47453.883    79.756025    79.756025 
Loop time of 90.6431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.953 ns/day, 25.179 hours/ns, 11.032 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.173     | 90.173     | 90.173     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19814    | 0.19814    | 0.19814    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24816    | 0.24816    | 0.24816    |   0.0 |  0.27
Other   |            | 0.02365    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51561e+06 ave 2.51561e+06 max 2.51561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515612
Ave neighs/atom = 628.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.301737962731, Press = -9.10963616919562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13797.138   -13797.138   -13968.344   -13968.344    331.21043    331.21043    47453.883    47453.883    79.756025    79.756025 
   13000   -13791.755   -13791.755   -13965.101   -13965.101    335.35036    335.35036    47408.087    47408.087    1647.3434    1647.3434 
Loop time of 102.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.846 ns/day, 28.369 hours/ns, 9.792 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.55     | 101.55     | 101.55     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16348    | 0.16348    | 0.16348    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32481    | 0.32481    | 0.32481    |   0.0 |  0.32
Other   |            | 0.0935     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51651e+06 ave 2.51651e+06 max 2.51651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516508
Ave neighs/atom = 629.127
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.06741858703, Press = -6.54950386647651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13791.755   -13791.755   -13965.101   -13965.101    335.35036    335.35036    47408.087    47408.087    1647.3434    1647.3434 
   14000   -13794.719   -13794.719   -13965.825   -13965.825    331.01492    331.01492    47375.802    47375.802    2494.6679    2494.6679 
Loop time of 102.596 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.842 ns/day, 28.499 hours/ns, 9.747 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.07     | 102.07     | 102.07     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19241    | 0.19241    | 0.19241    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26807    | 0.26807    | 0.26807    |   0.0 |  0.26
Other   |            | 0.06369    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51909e+06 ave 2.51909e+06 max 2.51909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519090
Ave neighs/atom = 629.773
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.18761175518, Press = 0.593360581521758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13794.719   -13794.719   -13965.825   -13965.825    331.01492    331.01492    47375.802    47375.802    2494.6679    2494.6679 
   15000   -13789.855   -13789.855   -13964.715   -13964.715    338.27935    338.27935    47449.037    47449.037    509.01067    509.01067 
Loop time of 94.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.916 ns/day, 26.190 hours/ns, 10.606 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.838     | 93.838     | 93.838     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18535    | 0.18535    | 0.18535    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23753    | 0.23753    | 0.23753    |   0.0 |  0.25
Other   |            | 0.02351    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52098e+06 ave 2.52098e+06 max 2.52098e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520976
Ave neighs/atom = 630.244
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.221451158091, Press = 1.76281550652356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13789.855   -13789.855   -13964.715   -13964.715    338.27935    338.27935    47449.037    47449.037    509.01067    509.01067 
   16000   -13792.096   -13792.096   -13965.133   -13965.133    334.75278    334.75278    47474.811    47474.811   -302.95203   -302.95203 
Loop time of 89.5275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.965 ns/day, 24.869 hours/ns, 11.170 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.075     | 89.075     | 89.075     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14119    | 0.14119    | 0.14119    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26755    | 0.26755    | 0.26755    |   0.0 |  0.30
Other   |            | 0.04375    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51775e+06 ave 2.51775e+06 max 2.51775e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517752
Ave neighs/atom = 629.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.507826204859, Press = -0.785036224271749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13792.096   -13792.096   -13965.133   -13965.133    334.75278    334.75278    47474.811    47474.811   -302.95203   -302.95203 
   17000   -13787.897   -13787.897   -13962.689   -13962.689    338.14669    338.14669    47493.825    47493.825   -639.36536   -639.36536 
Loop time of 89.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.793 hours/ns, 11.204 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.71      | 88.71      | 88.71      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18232    | 0.18232    | 0.18232    |   0.0 |  0.20
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.31845    | 0.31845    | 0.31845    |   0.0 |  0.36
Other   |            | 0.0438     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51629e+06 ave 2.51629e+06 max 2.51629e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516294
Ave neighs/atom = 629.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.652366390912, Press = -2.40954619898176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13787.897   -13787.897   -13962.689   -13962.689    338.14669    338.14669    47493.825    47493.825   -639.36536   -639.36536 
   18000   -13795.019   -13795.019   -13965.753   -13965.753    330.29643    330.29643    47478.186    47478.186    -477.8372    -477.8372 
Loop time of 86.5924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.998 ns/day, 24.053 hours/ns, 11.548 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.129     | 86.129     | 86.129     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14176    | 0.14176    | 0.14176    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2976     | 0.2976     | 0.2976     |   0.0 |  0.34
Other   |            | 0.02352    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51626e+06 ave 2.51626e+06 max 2.51626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516260
Ave neighs/atom = 629.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.731867592779, Press = -4.17903491257882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13795.019   -13795.019   -13965.753   -13965.753    330.29643    330.29643    47478.186    47478.186    -477.8372    -477.8372 
   19000   -13787.351   -13787.351   -13960.312   -13960.312    334.60377    334.60377    47433.259    47433.259    1194.2202    1194.2202 
Loop time of 78.2747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.743 hours/ns, 12.776 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.851     | 77.851     | 77.851     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14194    | 0.14194    | 0.14194    |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25797    | 0.25797    | 0.25797    |   0.0 |  0.33
Other   |            | 0.02416    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51622e+06 ave 2.51622e+06 max 2.51622e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516216
Ave neighs/atom = 629.054
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.919375634062, Press = -6.60008871015177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13787.351   -13787.351   -13960.312   -13960.312    334.60377    334.60377    47433.259    47433.259    1194.2202    1194.2202 
   20000   -13793.475   -13793.475   -13967.081   -13967.081    335.85253    335.85253      47383.1      47383.1    2234.3555    2234.3555 
Loop time of 77.4921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.115 ns/day, 21.526 hours/ns, 12.905 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.038     | 77.038     | 77.038     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12211    | 0.12211    | 0.12211    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30803    | 0.30803    | 0.30803    |   0.0 |  0.40
Other   |            | 0.0237     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51874e+06 ave 2.51874e+06 max 2.51874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518740
Ave neighs/atom = 629.685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.011982808271, Press = -2.39873645917357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13793.475   -13793.475   -13967.081   -13967.081    335.85253    335.85253      47383.1      47383.1    2234.3555    2234.3555 
   21000   -13790.944   -13790.944   -13962.673   -13962.673    332.22219    332.22219    47424.291    47424.291    1298.2384    1298.2384 
Loop time of 76.8739 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.124 ns/day, 21.354 hours/ns, 13.008 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.427     | 76.427     | 76.427     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082908   | 0.082908   | 0.082908   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34051    | 0.34051    | 0.34051    |   0.0 |  0.44
Other   |            | 0.02373    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.52053e+06 ave 2.52053e+06 max 2.52053e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2520530
Ave neighs/atom = 630.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.09174940257, Press = 0.625836602260506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13790.944   -13790.944   -13962.673   -13962.673    332.22219    332.22219    47424.291    47424.291    1298.2384    1298.2384 
   22000   -13796.836   -13796.836   -13968.811   -13968.811    332.69776    332.69776    47466.716    47466.716   -311.16811   -311.16811 
Loop time of 77.9752 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.660 hours/ns, 12.825 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.452     | 77.452     | 77.452     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14205    | 0.14205    | 0.14205    |   0.0 |  0.18
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.33722    | 0.33722    | 0.33722    |   0.0 |  0.43
Other   |            | 0.04365    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51896e+06 ave 2.51896e+06 max 2.51896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2518958
Ave neighs/atom = 629.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.059584745854, Press = 0.344647519099012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13796.836   -13796.836   -13968.811   -13968.811    332.69776    332.69776    47466.716    47466.716   -311.16811   -311.16811 
   23000   -13790.625   -13790.625   -13961.577   -13961.577     330.7181     330.7181    47510.078    47510.078    -1128.279    -1128.279 
Loop time of 74.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.565 hours/ns, 13.507 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.692     | 73.692     | 73.692     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081883   | 0.081883   | 0.081883   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21745    | 0.21745    | 0.21745    |   0.0 |  0.29
Other   |            | 0.04359    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51657e+06 ave 2.51657e+06 max 2.51657e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516566
Ave neighs/atom = 629.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.95932554913, Press = -1.24842523989551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13790.625   -13790.625   -13961.577   -13961.577     330.7181     330.7181    47510.078    47510.078    -1128.279    -1128.279 
   24000   -13798.592   -13798.592   -13966.529   -13966.529    324.88404    324.88404     47527.24     47527.24   -2016.1227   -2016.1227 
Loop time of 71.0799 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.216 ns/day, 19.744 hours/ns, 14.069 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.726     | 70.726     | 70.726     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13555    | 0.13555    | 0.13555    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1954     | 0.1954     | 0.1954     |   0.0 |  0.27
Other   |            | 0.02334    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51574e+06 ave 2.51574e+06 max 2.51574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515740
Ave neighs/atom = 628.935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.867369909535, Press = -4.30896132869839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13798.592   -13798.592   -13966.529   -13966.529    324.88404    324.88404     47527.24     47527.24   -2016.1227   -2016.1227 
   25000   -13790.669   -13790.669   -13963.898   -13963.898    335.12407    335.12407    47469.455    47469.455    -89.54124    -89.54124 
Loop time of 71.7788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.939 hours/ns, 13.932 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.39      | 71.39      | 71.39      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12315    | 0.12315    | 0.12315    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24203    | 0.24203    | 0.24203    |   0.0 |  0.34
Other   |            | 0.0235     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51492e+06 ave 2.51492e+06 max 2.51492e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2514924
Ave neighs/atom = 628.731
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.855388521584, Press = -6.00357974219674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13790.669   -13790.669   -13963.898   -13963.898    335.12407    335.12407    47469.455    47469.455    -89.54124    -89.54124 
   26000    -13793.69    -13793.69   -13965.909   -13965.909    333.17046    333.17046    47424.754    47424.754    1038.7738    1038.7738 
Loop time of 73.0335 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.287 hours/ns, 13.692 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.69      | 72.69      | 72.69      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10179    | 0.10179    | 0.10179    |   0.0 |  0.14
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.19765    | 0.19765    | 0.19765    |   0.0 |  0.27
Other   |            | 0.04357    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51684e+06 ave 2.51684e+06 max 2.51684e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2516838
Ave neighs/atom = 629.21
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.81663868474, Press = -1.98138928723181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -13793.69    -13793.69   -13965.909   -13965.909    333.17046    333.17046    47424.754    47424.754    1038.7738    1038.7738 
   27000   -13792.796   -13792.796   -13961.734   -13961.734    326.82236    326.82236    47426.985    47426.985    1178.2699    1178.2699 
Loop time of 85.8957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.860 hours/ns, 11.642 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.431     | 85.431     | 85.431     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13662    | 0.13662    | 0.13662    |   0.0 |  0.16
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.28381    | 0.28381    | 0.28381    |   0.0 |  0.33
Other   |            | 0.04431    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51937e+06 ave 2.51937e+06 max 2.51937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519374
Ave neighs/atom = 629.843
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.889234208403, Press = -0.512376712059224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13792.796   -13792.796   -13961.734   -13961.734    326.82236    326.82236    47426.985    47426.985    1178.2699    1178.2699 
   28000   -13790.153   -13790.153   -13962.355   -13962.355    333.13586    333.13586    47458.958    47458.958    312.97163    312.97163 
Loop time of 87.1772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.216 hours/ns, 11.471 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.665     | 86.665     | 86.665     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14498    | 0.14498    | 0.14498    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28246    | 0.28246    | 0.28246    |   0.0 |  0.32
Other   |            | 0.08455    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5194e+06 ave 2.5194e+06 max 2.5194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519398
Ave neighs/atom = 629.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.897214057962, Press = 0.539550671573874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13790.153   -13790.153   -13962.355   -13962.355    333.13586    333.13586    47458.958    47458.958    312.97163    312.97163 
   29000   -13794.808   -13794.808   -13965.837   -13965.837    330.86593    330.86593    47509.556    47509.556   -1389.7095   -1389.7095 
Loop time of 75.6619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.142 ns/day, 21.017 hours/ns, 13.217 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.239     | 75.239     | 75.239     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12506    | 0.12506    | 0.12506    |   0.0 |  0.17
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.23279    | 0.23279    | 0.23279    |   0.0 |  0.31
Other   |            | 0.06465    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51742e+06 ave 2.51742e+06 max 2.51742e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517416
Ave neighs/atom = 629.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.997423102554, Press = 0.681999987722124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13794.808   -13794.808   -13965.837   -13965.837    330.86593    330.86593    47509.556    47509.556   -1389.7095   -1389.7095 
   30000   -13795.629   -13795.629   -13964.442   -13964.442    326.58029    326.58029     47570.61     47570.61   -3064.3813   -3064.3813 
Loop time of 65.9912 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.331 hours/ns, 15.154 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.656     | 65.656     | 65.656     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088091   | 0.088091   | 0.088091   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22261    | 0.22261    | 0.22261    |   0.0 |  0.34
Other   |            | 0.0243     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51504e+06 ave 2.51504e+06 max 2.51504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515036
Ave neighs/atom = 628.759
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.986635276939, Press = -1.72454660598773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13795.629   -13795.629   -13964.442   -13964.442    326.58029    326.58029     47570.61     47570.61   -3064.3813   -3064.3813 
   31000   -13791.644   -13791.644   -13964.017   -13964.017    333.46722    333.46722    47499.801    47499.801    -956.8676    -956.8676 
Loop time of 66.5811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.298 ns/day, 18.495 hours/ns, 15.019 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.188     | 66.188     | 66.188     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12588    | 0.12588    | 0.12588    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22258    | 0.22258    | 0.22258    |   0.0 |  0.33
Other   |            | 0.04455    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51249e+06 ave 2.51249e+06 max 2.51249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2512488
Ave neighs/atom = 628.122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.997516914563, Press = -2.76097603643547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13791.644   -13791.644   -13964.017   -13964.017    333.46722    333.46722    47499.801    47499.801    -956.8676    -956.8676 
   32000   -13786.068   -13786.068   -13961.945   -13961.945    340.24539    340.24539    47460.823    47460.823    376.73224    376.73224 
Loop time of 69.6187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.241 ns/day, 19.339 hours/ns, 14.364 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.235     | 69.235     | 69.235     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11657    | 0.11657    | 0.11657    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24296    | 0.24296    | 0.24296    |   0.0 |  0.35
Other   |            | 0.0245     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51562e+06 ave 2.51562e+06 max 2.51562e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2515622
Ave neighs/atom = 628.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.996439386156, Press = -2.56608391908816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13786.068   -13786.068   -13961.945   -13961.945    340.24539    340.24539    47460.823    47460.823    376.73224    376.73224 
   33000   -13790.931   -13790.931   -13960.795   -13960.795    328.61263    328.61263    47418.485    47418.485    1488.6895    1488.6895 
Loop time of 68.3404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.983 hours/ns, 14.633 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.987     | 67.987     | 67.987     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10596    | 0.10596    | 0.10596    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20275    | 0.20275    | 0.20275    |   0.0 |  0.30
Other   |            | 0.04452    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51758e+06 ave 2.51758e+06 max 2.51758e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2517576
Ave neighs/atom = 629.394
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.007895898679, Press = -1.08358141534642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13790.931   -13790.931   -13960.795   -13960.795    328.61263    328.61263    47418.485    47418.485    1488.6895    1488.6895 
   34000   -13792.171   -13792.171   -13963.088   -13963.088    330.65141    330.65141    47430.325    47430.325    1000.2921    1000.2921 
Loop time of 62.1048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.391 ns/day, 17.251 hours/ns, 16.102 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.73      | 61.73      | 61.73      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.106      | 0.106      | 0.106      |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22342    | 0.22342    | 0.22342    |   0.0 |  0.36
Other   |            | 0.04545    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.51925e+06 ave 2.51925e+06 max 2.51925e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2519254
Ave neighs/atom = 629.813
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
47465.2492207701

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0