# 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 3.917386054992676*${_u_distance}
variable latticeconst_converted equal 3.917386054992676*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91738605499268
Lattice spacing in x,y,z = 3.91739 3.91739 3.91739
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.1739 39.1739 39.1739)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000449896 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_002
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.8675611102    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.8675611102*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.8675611102 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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.3
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22906.926   -22906.926   -23079.135   -23079.135       333.15       333.15    60115.868    60115.868    3059.8076    3059.8076 
    1000    -22743.45    -22743.45    -22924.32    -22924.32    349.90703    349.90703    60539.923    60539.923   -1497.1333   -1497.1333 
Loop time of 231.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.345 hours/ns, 4.317 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.17     | 231.17     | 231.17     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047645   | 0.047645   | 0.047645   |   0.0 |  0.02
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.39003    | 0.39003    | 0.39003    |   0.0 |  0.17
Other   |            | 0.03827    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168000 ave 168000 max 168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 42
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -22743.45    -22743.45    -22924.32    -22924.32    349.90703    349.90703    60539.923    60539.923   -1497.1333   -1497.1333 
    2000    -22743.62    -22743.62   -22921.593   -22921.593    344.30014    344.30014    60466.128    60466.128    1972.8694    1972.8694 
Loop time of 227.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.099 hours/ns, 4.402 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    | 226.79     | 226.79     | 226.79     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048008   | 0.048008   | 0.048008   |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24211    | 0.24211    | 0.24211    |   0.0 |  0.11
Other   |            | 0.0757     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168020 ave 168020 max 168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -22743.62    -22743.62   -22921.593   -22921.593    344.30014    344.30014    60466.128    60466.128    1972.8694    1972.8694 
    3000   -22746.382   -22746.382   -22912.726   -22912.726    321.80396    321.80396    60486.739    60486.739    960.70697    960.70697 
Loop time of 210.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.520 hours/ns, 4.747 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.27     | 210.27     | 210.27     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047783   | 0.047783   | 0.047783   |   0.0 |  0.02
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.335      | 0.335      | 0.335      |   0.0 |  0.16
Other   |            | 0.01816    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168034 ave 168034 max 168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.0085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22746.382   -22746.382   -22912.726   -22912.726    321.80396    321.80396    60486.739    60486.739    960.70697    960.70697 
    4000    -22749.82    -22749.82    -22917.83    -22917.83    325.02779    325.02779    60532.599    60532.599   -1188.2489   -1188.2489 
Loop time of 231.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.392 hours/ns, 4.314 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.34     | 231.34     | 231.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048405   | 0.048405   | 0.048405   |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40778    | 0.40778    | 0.40778    |   0.0 |  0.18
Other   |            | 0.01857    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168048 ave 168048 max 168048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168048
Ave neighs/atom = 42.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -22749.82    -22749.82    -22917.83    -22917.83    325.02779    325.02779    60532.599    60532.599   -1188.2489   -1188.2489 
    5000   -22739.752   -22739.752   -22917.193   -22917.193    343.27134    343.27134    60502.403    60502.403    188.69766    188.69766 
Loop time of 219.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.929 hours/ns, 4.559 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 218.78     | 218.78     | 218.78     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058707   | 0.058707   | 0.058707   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4673     | 0.4673     | 0.4673     |   0.0 |  0.21
Other   |            | 0.03866    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168044 ave 168044 max 168044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168044
Ave neighs/atom = 42.011
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 = 338.488278160949, Press = 14.9488138562804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22739.752   -22739.752   -22917.193   -22917.193    343.27134    343.27134    60502.403    60502.403    188.69766    188.69766 
    6000   -22751.094   -22751.094   -22920.936   -22920.936    328.57032    328.57032    60513.972    60513.972    -783.0686    -783.0686 
Loop time of 204.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.715 hours/ns, 4.898 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.69     | 203.69     | 203.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048143   | 0.048143   | 0.048143   |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34259    | 0.34259    | 0.34259    |   0.0 |  0.17
Other   |            | 0.0984     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168024 ave 168024 max 168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006
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 = 333.396793318281, Press = -47.3261422437159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22751.094   -22751.094   -22920.936   -22920.936    328.57032    328.57032    60513.972    60513.972    -783.0686    -783.0686 
    7000   -22744.361   -22744.361   -22919.976   -22919.976    339.73821    339.73821    60527.179    60527.179   -1218.4672   -1218.4672 
Loop time of 192.758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.448 ns/day, 53.544 hours/ns, 5.188 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.31     | 192.31     | 192.31     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28225    | 0.28225    | 0.28225    |   0.0 |  0.15
Other   |            | 0.03841    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168020 ave 168020 max 168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005
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 = 333.390362527398, Press = 22.5972543079722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22744.361   -22744.361   -22919.976   -22919.976    339.73821    339.73821    60527.179    60527.179   -1218.4672   -1218.4672 
    8000   -22746.299   -22746.299   -22915.727   -22915.727    327.76986    327.76986    60481.876    60481.876    1276.5453    1276.5453 
Loop time of 178.496 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.484 ns/day, 49.582 hours/ns, 5.602 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.17     | 178.17     | 178.17     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028124   | 0.028124   | 0.028124   |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2602     | 0.2602     | 0.2602     |   0.0 |  0.15
Other   |            | 0.03838    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168050 ave 168050 max 168050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168050
Ave neighs/atom = 42.0125
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 = 333.510886262587, Press = 0.695722990204478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22746.299   -22746.299   -22915.727   -22915.727    327.76986    327.76986    60481.876    60481.876    1276.5453    1276.5453 
    9000   -22745.564   -22745.564   -22920.443   -22920.443    338.31495    338.31495     60502.13     60502.13    345.22113    345.22113 
Loop time of 176.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.137 hours/ns, 5.653 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.47     | 176.47     | 176.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088768   | 0.088768   | 0.088768   |   0.0 |  0.05
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.32124    | 0.32124    | 0.32124    |   0.0 |  0.18
Other   |            | 0.01845    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168032 ave 168032 max 168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008
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 = 333.918368632792, Press = 0.717214130167564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22745.564   -22745.564   -22920.443   -22920.443    338.31495    338.31495     60502.13     60502.13    345.22113    345.22113 
   10000   -22746.774   -22746.774   -22919.709   -22919.709    334.55314    334.55314    60508.691    60508.691   -312.70684   -312.70684 
Loop time of 203.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.470 hours/ns, 4.919 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.86     | 202.86     | 202.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047936   | 0.047936   | 0.047936   |   0.0 |  0.02
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34979    | 0.34979    | 0.34979    |   0.0 |  0.17
Other   |            | 0.03821    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168024 ave 168024 max 168024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168024
Ave neighs/atom = 42.006
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 = 333.856806876468, Press = -5.01999479276307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22746.774   -22746.774   -22919.709   -22919.709    334.55314    334.55314    60508.691    60508.691   -312.70684   -312.70684 
   11000   -22748.304   -22748.304     -22919.9     -22919.9    331.96541    331.96541    60517.312    60517.312   -632.26346   -632.26346 
Loop time of 244.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.353 ns/day, 67.953 hours/ns, 4.088 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.06     | 244.06     | 244.06     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068259   | 0.068259   | 0.068259   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44215    | 0.44215    | 0.44215    |   0.0 |  0.18
Other   |            | 0.05821    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168044 ave 168044 max 168044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168044
Ave neighs/atom = 42.011
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 = 333.738787418661, Press = 0.798344363723759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22748.304   -22748.304     -22919.9     -22919.9    331.96541    331.96541    60517.312    60517.312   -632.26346   -632.26346 
   12000   -22746.838   -22746.838   -22919.467   -22919.467    333.96303    333.96303    60492.908    60492.908    781.99201    781.99201 
Loop time of 231.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.376 hours/ns, 4.315 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.31     | 231.31     | 231.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088159   | 0.088159   | 0.088159   |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33994    | 0.33994    | 0.33994    |   0.0 |  0.15
Other   |            | 0.01845    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168040 ave 168040 max 168040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168040
Ave neighs/atom = 42.01
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 = 333.905409374953, Press = 1.191999201645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22746.838   -22746.838   -22919.467   -22919.467    333.96303    333.96303    60492.908    60492.908    781.99201    781.99201 
   13000   -22747.825   -22747.825   -22917.436   -22917.436    328.12266    328.12266    60551.574    60551.574   -2105.2801   -2105.2801 
Loop time of 249.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.346 ns/day, 69.437 hours/ns, 4.000 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.26     | 249.26     | 249.26     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14808    | 0.14808    | 0.14808    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51018    | 0.51018    | 0.51018    |   0.0 |  0.20
Other   |            | 0.05811    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168050 ave 168050 max 168050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168050
Ave neighs/atom = 42.0125
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 = 333.793365678521, Press = -0.558890141255556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22747.825   -22747.825   -22917.436   -22917.436    328.12266    328.12266    60551.574    60551.574   -2105.2801   -2105.2801 
   14000   -22746.108   -22746.108   -22915.386   -22915.386    327.48118    327.48118    60453.031    60453.031    2531.1156    2531.1156 
Loop time of 257.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.607 hours/ns, 3.879 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    | 257.23     | 257.23     | 257.23     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047903   | 0.047903   | 0.047903   |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44699    | 0.44699    | 0.44699    |   0.0 |  0.17
Other   |            | 0.05833    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168038 ave 168038 max 168038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168038
Ave neighs/atom = 42.0095
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 = 333.574133902231, Press = 2.20249935595271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22746.108   -22746.108   -22915.386   -22915.386    327.48118    327.48118    60453.031    60453.031    2531.1156    2531.1156 
   15000   -22750.715   -22750.715   -22920.225   -22920.225    327.92895    327.92895    60507.282    60507.282   -22.626056   -22.626056 
Loop time of 255.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.104 hours/ns, 3.907 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.44     | 255.44     | 255.44     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068423   | 0.068423   | 0.068423   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4098     | 0.4098     | 0.4098     |   0.0 |  0.16
Other   |            | 0.05832    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168046 ave 168046 max 168046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168046
Ave neighs/atom = 42.0115
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 = 333.466863634102, Press = -4.09223817976021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22750.715   -22750.715   -22920.225   -22920.225    327.92895    327.92895    60507.282    60507.282   -22.626056   -22.626056 
   16000   -22741.358   -22741.358   -22915.844   -22915.844    337.55393    337.55393    60496.079    60496.079    707.97127    707.97127 
Loop time of 249.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.346 ns/day, 69.324 hours/ns, 4.007 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.07     | 249.07     | 249.07     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048441   | 0.048441   | 0.048441   |   0.0 |  0.02
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.36525    | 0.36525    | 0.36525    |   0.0 |  0.15
Other   |            | 0.07843    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168040 ave 168040 max 168040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168040
Ave neighs/atom = 42.01
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 = 333.453479223144, Press = 0.914666361081705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22741.358   -22741.358   -22915.844   -22915.844    337.55393    337.55393    60496.079    60496.079    707.97127    707.97127 
   17000   -22751.751   -22751.751   -22923.668   -22923.668    332.58619    332.58619    60490.861    60490.861    395.25904    395.25904 
Loop time of 263.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.098 hours/ns, 3.800 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.56     | 262.56     | 262.56     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12816    | 0.12816    | 0.12816    |   0.0 |  0.05
Output  | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 |   0.0 |  0.00
Modify  | 0.45096    | 0.45096    | 0.45096    |   0.0 |  0.17
Other   |            | 0.0186     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168038 ave 168038 max 168038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168038
Ave neighs/atom = 42.0095
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 = 333.446631458858, Press = 0.646952422361609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22751.751   -22751.751   -22923.668   -22923.668    332.58619    332.58619    60490.861    60490.861    395.25904    395.25904 
   18000   -22741.933   -22741.933   -22916.427   -22916.427     337.5699     337.5699    60501.846    60501.846    404.47347    404.47347 
Loop time of 250.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.345 ns/day, 69.623 hours/ns, 3.990 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.09     | 250.09     | 250.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068628   | 0.068628   | 0.068628   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40197    | 0.40197    | 0.40197    |   0.0 |  0.16
Other   |            | 0.07849    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168032 ave 168032 max 168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008
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 = 333.452610752058, Press = -1.70397710686151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22741.933   -22741.933   -22916.427   -22916.427     337.5699     337.5699    60501.846    60501.846    404.47347    404.47347 
   19000   -22746.226   -22746.226   -22918.834   -22918.834    333.92127    333.92127    60525.811    60525.811   -1101.5182   -1101.5182 
Loop time of 242.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.356 ns/day, 67.493 hours/ns, 4.116 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 242.51     | 242.51     | 242.51     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098227   | 0.098227   | 0.098227   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3236     | 0.3236     | 0.3236     |   0.0 |  0.13
Other   |            | 0.03849    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168028 ave 168028 max 168028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168028
Ave neighs/atom = 42.007
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 = 333.42084671772, Press = 1.06601496003686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22746.226   -22746.226   -22918.834   -22918.834    333.92127    333.92127    60525.811    60525.811   -1101.5182   -1101.5182 
   20000   -22736.497   -22736.497   -22915.371   -22915.371    346.04458    346.04458    60504.953    60504.953    248.65315    248.65315 
Loop time of 237.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 66.020 hours/ns, 4.208 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 237.22     | 237.22     | 237.22     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14855    | 0.14855    | 0.14855    |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24188    | 0.24188    | 0.24188    |   0.0 |  0.10
Other   |            | 0.0605     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168034 ave 168034 max 168034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168034
Ave neighs/atom = 42.0085
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 = 333.581130494874, Press = 0.295654910523134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22736.497   -22736.497   -22915.371   -22915.371    346.04458    346.04458    60504.953    60504.953    248.65315    248.65315 
   21000   -22747.506   -22747.506   -22918.222   -22918.222     330.2623     330.2623    60475.205    60475.205     1456.993     1456.993 
Loop time of 266.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.939 hours/ns, 3.757 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    | 265.63     | 265.63     | 265.63     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10822    | 0.10822    | 0.10822    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42111    | 0.42111    | 0.42111    |   0.0 |  0.16
Other   |            | 0.0185     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168046 ave 168046 max 168046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168046
Ave neighs/atom = 42.0115
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 = 333.603194203338, Press = -0.860762512679502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22747.506   -22747.506   -22918.222   -22918.222     330.2623     330.2623    60475.205    60475.205     1456.993     1456.993 
   22000    -22748.17    -22748.17   -22918.707   -22918.707    329.91549    329.91549    60549.281    60549.281    -1999.962    -1999.962 
Loop time of 238.666 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.362 ns/day, 66.296 hours/ns, 4.190 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.16     | 238.16     | 238.16     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068296   | 0.068296   | 0.068296   |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38078    | 0.38078    | 0.38078    |   0.0 |  0.16
Other   |            | 0.05852    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168052 ave 168052 max 168052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168052
Ave neighs/atom = 42.013
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 = 333.674283524127, Press = -1.12542620951658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22748.17    -22748.17   -22918.707   -22918.707    329.91549    329.91549    60549.281    60549.281    -1999.962    -1999.962 
   23000   -22743.758   -22743.758   -22915.336   -22915.336    331.93044    331.93044    60540.597    60540.597   -1641.1397   -1641.1397 
Loop time of 217.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.554 hours/ns, 4.587 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.65     | 217.65     | 217.65     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04795    | 0.04795    | 0.04795    |   0.0 |  0.02
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25968    | 0.25968    | 0.25968    |   0.0 |  0.12
Other   |            | 0.03841    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168046 ave 168046 max 168046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168046
Ave neighs/atom = 42.0115
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 = 333.500831470097, Press = 2.32051678746925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22743.758   -22743.758   -22915.336   -22915.336    331.93044    331.93044    60540.597    60540.597   -1641.1397   -1641.1397 
   24000   -22752.457   -22752.457   -22922.634   -22922.634    329.21904    329.21904    60447.255    60447.255    2705.4611    2705.4611 
Loop time of 219.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.051 hours/ns, 4.550 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.29     | 219.29     | 219.29     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047922   | 0.047922   | 0.047922   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40263    | 0.40263    | 0.40263    |   0.0 |  0.18
Other   |            | 0.03833    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168048 ave 168048 max 168048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168048
Ave neighs/atom = 42.012
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 = 333.435765004564, Press = 0.989935913731439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22752.457   -22752.457   -22922.634   -22922.634    329.21904    329.21904    60447.255    60447.255    2705.4611    2705.4611 
   25000   -22746.186   -22746.186   -22916.955   -22916.955    330.36305    330.36305    60510.662    60510.662   -144.54635   -144.54635 
Loop time of 205.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.987 hours/ns, 4.874 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.77     | 204.77     | 204.77     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048052   | 0.048052   | 0.048052   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2987     | 0.2987     | 0.2987     |   0.0 |  0.15
Other   |            | 0.03819    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168030 ave 168030 max 168030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168030
Ave neighs/atom = 42.0075
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 = 333.352448598352, Press = -0.268213207714778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22746.186   -22746.186   -22916.955   -22916.955    330.36305    330.36305    60510.662    60510.662   -144.54635   -144.54635 
   26000    -22750.98    -22750.98    -22920.77    -22920.77    328.47057    328.47057    60489.223    60489.223    1005.8437    1005.8437 
Loop time of 227.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.285 hours/ns, 4.389 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.36     | 227.36     | 227.36     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048337   | 0.048337   | 0.048337   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40321    | 0.40321    | 0.40321    |   0.0 |  0.18
Other   |            | 0.01853    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168032 ave 168032 max 168032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168032
Ave neighs/atom = 42.008
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 = 333.233742277216, Press = 0.898335319959307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -22750.98    -22750.98    -22920.77    -22920.77    328.47057    328.47057    60489.223    60489.223    1005.8437    1005.8437 
   27000   -22747.713   -22747.713   -22919.309   -22919.309    331.96398    331.96398    60522.844    60522.844     -916.845     -916.845 
Loop time of 218.163 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.601 hours/ns, 4.584 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.77     | 217.77     | 217.77     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0687     | 0.0687     | 0.0687     |   0.0 |  0.03
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.25646    | 0.25646    | 0.25646    |   0.0 |  0.12
Other   |            | 0.06469    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168036 ave 168036 max 168036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168036
Ave neighs/atom = 42.009
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 = 333.206328175382, Press = -0.731582939664026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22747.713   -22747.713   -22919.309   -22919.309    331.96398    331.96398    60522.844    60522.844     -916.845     -916.845 
   28000   -22744.835   -22744.835   -22915.175   -22915.175     329.5346     329.5346     60500.55     60500.55    57.724285    57.724285 
Loop time of 202.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.387 hours/ns, 4.926 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.64     | 202.64     | 202.64     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058629   | 0.058629   | 0.058629   |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27304    | 0.27304    | 0.27304    |   0.0 |  0.13
Other   |            | 0.01866    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168046 ave 168046 max 168046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168046
Ave neighs/atom = 42.0115
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 = 333.191189724345, Press = -0.440063423491926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22744.835   -22744.835   -22915.175   -22915.175     329.5346     329.5346     60500.55     60500.55    57.724285    57.724285 
   29000    -22749.55    -22749.55   -22920.616   -22920.616    330.93807    330.93807    60481.969    60481.969    1016.9154    1016.9154 
Loop time of 206.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.426 hours/ns, 4.837 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.35     | 206.35     | 206.35     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088699   | 0.088699   | 0.088699   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27009    | 0.27009    | 0.27009    |   0.0 |  0.13
Other   |            | 0.01849    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168050 ave 168050 max 168050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168050
Ave neighs/atom = 42.0125
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 = 333.104209838828, Press = -1.26885799105674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -22749.55    -22749.55   -22920.616   -22920.616    330.93807    330.93807    60481.969    60481.969    1016.9154    1016.9154 
   30000   -22749.101   -22749.101   -22920.868   -22920.868    332.29497    332.29497      60532.6      60532.6   -1342.3176   -1342.3176 
Loop time of 254.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.613 hours/ns, 3.934 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.66     | 253.66     | 253.66     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077801   | 0.077801   | 0.077801   |   0.0 |  0.03
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.40911    | 0.40911    | 0.40911    |   0.0 |  0.16
Other   |            | 0.05811    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168020 ave 168020 max 168020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168020
Ave neighs/atom = 42.005
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 = 333.097830536846, Press = -0.595701853306309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22749.101   -22749.101   -22920.868   -22920.868    332.29497    332.29497      60532.6      60532.6   -1342.3176   -1342.3176 
   31000   -22748.468   -22748.468   -22919.954   -22919.954    331.75133    331.75133    60470.056    60470.056     1482.818     1482.818 
Loop time of 238.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.363 ns/day, 66.136 hours/ns, 4.200 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    | 237.55     | 237.55     | 237.55     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079615   | 0.079615   | 0.079615   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4181     | 0.4181     | 0.4181     |   0.0 |  0.18
Other   |            | 0.04375    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3813 ave 3813 max 3813 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:  168050 ave 168050 max 168050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168050
Ave neighs/atom = 42.0125
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
60505.196695675

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0