# 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 5.429999992251397*${_u_distance}
variable latticeconst_converted equal 5.429999992251397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4299999922514
Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.300000 54.300000 54.300000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160103.0063146    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.0063146*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.0063146 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.896   -36736.896   -37039.999   -37039.999       293.15       293.15    160103.01    160103.01    2022.1297    2022.1297 
    1000   -36392.462   -36392.462   -36708.176   -36708.176    305.34735    305.34735    162752.79    162752.79    630.47119    630.47119 
Loop time of 88.4145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.977 ns/day, 24.560 hours/ns, 11.310 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    | 87.824     | 87.824     | 87.824     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10291    | 0.10291    | 0.10291    |   0.0 |  0.12
Output  | 6.21e-05   | 6.21e-05   | 6.21e-05   |   0.0 |  0.00
Modify  | 0.45317    | 0.45317    | 0.45317    |   0.0 |  0.51
Other   |            | 0.03415    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36392.462   -36392.462   -36708.176   -36708.176    305.34735    305.34735    162752.79    162752.79    630.47119    630.47119 
    2000   -36425.955   -36425.955   -36723.142   -36723.142    287.42836    287.42836    162689.31    162689.31    261.89154    261.89154 
Loop time of 94.9078 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.910 ns/day, 26.363 hours/ns, 10.537 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.208     | 94.208     | 94.208     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096571   | 0.096571   | 0.096571   |   0.0 |  0.10
Output  | 6.03e-05   | 6.03e-05   | 6.03e-05   |   0.0 |  0.00
Modify  | 0.56975    | 0.56975    | 0.56975    |   0.0 |  0.60
Other   |            | 0.03377    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573980.0 ave      573980 max      573980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573980
Ave neighs/atom = 71.747500
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36425.955   -36425.955   -36723.142   -36723.142    287.42836    287.42836    162689.31    162689.31    261.89154    261.89154 
    3000   -36404.488   -36404.488   -36718.562   -36718.562    303.76144    303.76144    162833.06    162833.06   -215.72891   -215.72891 
Loop time of 95.4739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.521 hours/ns, 10.474 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.543     | 94.543     | 94.543     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13882    | 0.13882    | 0.13882    |   0.0 |  0.15
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.69767    | 0.69767    | 0.69767    |   0.0 |  0.73
Other   |            | 0.09418    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573592.0 ave      573592 max      573592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573592
Ave neighs/atom = 71.699000
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36404.488   -36404.488   -36718.562   -36718.562    303.76144    303.76144    162833.06    162833.06   -215.72891   -215.72891 
    4000    -36421.46    -36421.46   -36724.791   -36724.791    293.37133    293.37133    162796.84    162796.84   -421.69613   -421.69613 
Loop time of 91.8521 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.941 ns/day, 25.514 hours/ns, 10.887 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    | 90.981     | 90.981     | 90.981     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12422    | 0.12422    | 0.12422    |   0.0 |  0.14
Output  | 5.82e-05   | 5.82e-05   | 5.82e-05   |   0.0 |  0.00
Modify  | 0.65293    | 0.65293    | 0.65293    |   0.0 |  0.71
Other   |            | 0.09384    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573354.0 ave      573354 max      573354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573354
Ave neighs/atom = 71.669250
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36421.46    -36421.46   -36724.791   -36724.791    293.37133    293.37133    162796.84    162796.84   -421.69613   -421.69613 
    5000   -36409.177   -36409.177   -36709.505   -36709.505    290.46646    290.46646    162892.59    162892.59   -413.55034   -413.55034 
Loop time of 97.4727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.886 ns/day, 27.076 hours/ns, 10.259 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.509     | 96.509     | 96.509     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11269    | 0.11269    | 0.11269    |   0.0 |  0.12
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.77689    | 0.77689    | 0.77689    |   0.0 |  0.80
Other   |            | 0.07413    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574272.0 ave      574272 max      574272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574272
Ave neighs/atom = 71.784000
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 = 296.915703880096, Press = 177.812763300834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36409.177   -36409.177   -36709.505   -36709.505    290.46646    290.46646    162892.59    162892.59   -413.55034   -413.55034 
    6000   -36419.192   -36419.192   -36721.599   -36721.599    292.47737    292.47737    162849.41    162849.41    -687.3187    -687.3187 
Loop time of 95.2548 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.281     | 94.281     | 94.281     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17071    | 0.17071    | 0.17071    |   0.0 |  0.18
Output  | 4.31e-05   | 4.31e-05   | 4.31e-05   |   0.0 |  0.00
Modify  | 0.74921    | 0.74921    | 0.74921    |   0.0 |  0.79
Other   |            | 0.0535     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573950.0 ave      573950 max      573950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573950
Ave neighs/atom = 71.743750
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 = 293.221262780042, Press = 10.2236051902169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36419.192   -36419.192   -36721.599   -36721.599    292.47737    292.47737    162849.41    162849.41    -687.3187    -687.3187 
    7000   -36410.808   -36410.808    -36729.42    -36729.42    308.14963    308.14963    162890.71    162890.71   -988.09483   -988.09483 
Loop time of 96.6665 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.894 ns/day, 26.852 hours/ns, 10.345 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.911     | 95.911     | 95.911     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1014     | 0.1014     | 0.1014     |   0.0 |  0.10
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.59909    | 0.59909    | 0.59909    |   0.0 |  0.62
Other   |            | 0.05447    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573524.0 ave      573524 max      573524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573524
Ave neighs/atom = 71.690500
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 = 293.398196699455, Press = -3.85441263548613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36410.808   -36410.808    -36729.42    -36729.42    308.14963    308.14963    162890.71    162890.71   -988.09483   -988.09483 
    8000   -36417.141   -36417.141   -36716.311   -36716.311    289.34609    289.34609    162793.04    162793.04   -144.17165   -144.17165 
Loop time of 96.9561 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.891 ns/day, 26.932 hours/ns, 10.314 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    | 95.907     | 95.907     | 95.907     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17245    | 0.17245    | 0.17245    |   0.0 |  0.18
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.75219    | 0.75219    | 0.75219    |   0.0 |  0.78
Other   |            | 0.1243     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      572350.0 ave      572350 max      572350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572350
Ave neighs/atom = 71.543750
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 = 293.157328002558, Press = 0.605682303091214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36417.141   -36417.141   -36716.311   -36716.311    289.34609    289.34609    162793.04    162793.04   -144.17165   -144.17165 
    9000    -36414.65    -36414.65   -36715.395   -36715.395    290.86859    290.86859     162797.2     162797.2   -124.35938   -124.35938 
Loop time of 96.1392 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.899 ns/day, 26.705 hours/ns, 10.402 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.358     | 95.358     | 95.358     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080639   | 0.080639   | 0.080639   |   0.0 |  0.08
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.64341    | 0.64341    | 0.64341    |   0.0 |  0.67
Other   |            | 0.05726    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574548.0 ave      574548 max      574548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574548
Ave neighs/atom = 71.818500
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 = 293.277076860549, Press = 1.73399917334733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -36414.65    -36414.65   -36715.395   -36715.395    290.86859    290.86859     162797.2     162797.2   -124.35938   -124.35938 
   10000   -36414.411   -36414.411   -36720.691   -36720.691    296.22203    296.22203    162828.96    162828.96   -400.15929   -400.15929 
Loop time of 96.3256 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.897 ns/day, 26.757 hours/ns, 10.381 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.333     | 95.333     | 95.333     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20259    | 0.20259    | 0.20259    |   0.0 |  0.21
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.7361     | 0.7361     | 0.7361     |   0.0 |  0.76
Other   |            | 0.05418    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574936.0 ave      574936 max      574936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574936
Ave neighs/atom = 71.867000
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 = 293.148386178283, Press = 2.8962368482723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36414.411   -36414.411   -36720.691   -36720.691    296.22203    296.22203    162828.96    162828.96   -400.15929   -400.15929 
   11000   -36416.664   -36416.664   -36717.523   -36717.523    290.98008    290.98008    162939.86    162939.86   -963.77103   -963.77103 
Loop time of 96.5152 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.895 ns/day, 26.810 hours/ns, 10.361 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    | 95.563     | 95.563     | 95.563     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082034   | 0.082034   | 0.082034   |   0.0 |  0.08
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.81578    | 0.81578    | 0.81578    |   0.0 |  0.85
Other   |            | 0.05413    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573176.0 ave      573176 max      573176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573176
Ave neighs/atom = 71.647000
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 = 293.255117779632, Press = 1.56570692319485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36416.664   -36416.664   -36717.523   -36717.523    290.98008    290.98008    162939.86    162939.86   -963.77103   -963.77103 
   12000   -36413.614   -36413.614   -36723.865   -36723.865     300.0628     300.0628    162997.86    162997.86   -1407.3596   -1407.3596 
Loop time of 90.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.953 ns/day, 25.183 hours/ns, 11.030 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.897     | 89.897     | 89.897     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071632   | 0.071632   | 0.071632   |   0.0 |  0.08
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.57626    | 0.57626    | 0.57626    |   0.0 |  0.64
Other   |            | 0.1138     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      572766.0 ave      572766 max      572766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572766
Ave neighs/atom = 71.595750
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 = 293.229063146192, Press = -0.293641516865854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36413.614   -36413.614   -36723.865   -36723.865     300.0628     300.0628    162997.86    162997.86   -1407.3596   -1407.3596 
   13000   -36419.271   -36419.271   -36718.218   -36718.218    289.13076    289.13076    162837.43    162837.43   -442.98207   -442.98207 
Loop time of 87.9267 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.983 ns/day, 24.424 hours/ns, 11.373 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.168     | 87.168     | 87.168     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10198    | 0.10198    | 0.10198    |   0.0 |  0.12
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.58166    | 0.58166    | 0.58166    |   0.0 |  0.66
Other   |            | 0.07496    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      571624.0 ave      571624 max      571624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571624
Ave neighs/atom = 71.453000
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 = 293.191164029337, Press = 0.330814487227541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36419.271   -36419.271   -36718.218   -36718.218    289.13076    289.13076    162837.43    162837.43   -442.98207   -442.98207 
   14000    -36414.29    -36414.29   -36711.153   -36711.153    287.11483    287.11483    162806.76    162806.76    34.451514    34.451514 
Loop time of 89.6609 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.906 hours/ns, 11.153 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.983     | 88.983     | 88.983     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081365   | 0.081365   | 0.081365   |   0.0 |  0.09
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.5225     | 0.5225     | 0.5225     |   0.0 |  0.58
Other   |            | 0.07383    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574458.0 ave      574458 max      574458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574458
Ave neighs/atom = 71.807250
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 = 293.193839220731, Press = 0.312459615605006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36414.29    -36414.29   -36711.153   -36711.153    287.11483    287.11483    162806.76    162806.76    34.451514    34.451514 
   15000   -36422.704   -36422.704   -36716.252   -36716.252    283.90902    283.90902     162725.6     162725.6    232.82919    232.82919 
Loop time of 93.8741 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.920 ns/day, 26.076 hours/ns, 10.653 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.885     | 92.885     | 92.885     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10085    | 0.10085    | 0.10085    |   0.0 |  0.11
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.73407    | 0.73407    | 0.73407    |   0.0 |  0.78
Other   |            | 0.1543     |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574012.0 ave      574012 max      574012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574012
Ave neighs/atom = 71.751500
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 = 293.058342277143, Press = 1.45838575123083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36422.704   -36422.704   -36716.252   -36716.252    283.90902    283.90902     162725.6     162725.6    232.82919    232.82919 
   16000   -36409.521   -36409.521    -36712.08    -36712.08    292.62439    292.62439    162781.17    162781.17    159.00992    159.00992 
Loop time of 92.8361 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.931 ns/day, 25.788 hours/ns, 10.772 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.093     | 92.093     | 92.093     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080517   | 0.080517   | 0.080517   |   0.0 |  0.09
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.58909    | 0.58909    | 0.58909    |   0.0 |  0.63
Other   |            | 0.07389    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      575270.0 ave      575270 max      575270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575270
Ave neighs/atom = 71.908750
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 = 293.01442649286, Press = 1.81850214146733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36409.521   -36409.521    -36712.08    -36712.08    292.62439    292.62439    162781.17    162781.17    159.00992    159.00992 
   17000   -36421.037   -36421.037   -36727.215   -36727.215    296.12448    296.12448    162809.15    162809.15   -589.60668   -589.60668 
Loop time of 91.1255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.313 hours/ns, 10.974 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    | 90.23      | 90.23      | 90.23      |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14151    | 0.14151    | 0.14151    |   0.0 |  0.16
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.6777     | 0.6777     | 0.6777     |   0.0 |  0.74
Other   |            | 0.07577    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574748.0 ave      574748 max      574748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574748
Ave neighs/atom = 71.843500
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 = 292.982782403365, Press = 1.4705849210131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36421.037   -36421.037   -36727.215   -36727.215    296.12448    296.12448    162809.15    162809.15   -589.60668   -589.60668 
   18000   -36414.478   -36414.478   -36718.137   -36718.137    293.68777    293.68777    162943.59    162943.59   -994.95433   -994.95433 
Loop time of 86.2438 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.002 ns/day, 23.957 hours/ns, 11.595 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.413     | 85.413     | 85.413     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12039    | 0.12039    | 0.12039    |   0.0 |  0.14
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.67723    | 0.67723    | 0.67723    |   0.0 |  0.79
Other   |            | 0.0334     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573228.0 ave      573228 max      573228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573228
Ave neighs/atom = 71.653500
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 = 292.953550220485, Press = 0.661229343336497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36414.478   -36414.478   -36718.137   -36718.137    293.68777    293.68777    162943.59    162943.59   -994.95433   -994.95433 
   19000   -36413.295   -36413.295    -36711.31    -36711.31    288.22896    288.22896    162927.73    162927.73   -648.70416   -648.70416 
Loop time of 84.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.023 ns/day, 23.461 hours/ns, 11.840 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.679     | 83.679     | 83.679     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080203   | 0.080203   | 0.080203   |   0.0 |  0.09
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.6677     | 0.6677     | 0.6677     |   0.0 |  0.79
Other   |            | 0.03323    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      572296.0 ave      572296 max      572296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572296
Ave neighs/atom = 71.537000
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 = 292.875611257514, Press = 0.358100741370463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36413.295   -36413.295    -36711.31    -36711.31    288.22896    288.22896    162927.73    162927.73   -648.70416   -648.70416 
   20000   -36415.933   -36415.933   -36716.696   -36716.696    290.88661    290.88661    162840.31    162840.31   -369.75878   -369.75878 
Loop time of 85.8883 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.006 ns/day, 23.858 hours/ns, 11.643 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.014     | 85.014     | 85.014     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10129    | 0.10129    | 0.10129    |   0.0 |  0.12
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.68215    | 0.68215    | 0.68215    |   0.0 |  0.79
Other   |            | 0.09093    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573286.0 ave      573286 max      573286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573286
Ave neighs/atom = 71.660750
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 = 292.936644947222, Press = 0.260837510435107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36415.933   -36415.933   -36716.696   -36716.696    290.88661    290.88661    162840.31    162840.31   -369.75878   -369.75878 
   21000   -36414.526   -36414.526     -36719.8     -36719.8    295.25034    295.25034    162807.81    162807.81   -232.70323   -232.70323 
Loop time of 85.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.013 ns/day, 23.701 hours/ns, 11.720 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.556     | 84.556     | 84.556     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11971    | 0.11971    | 0.11971    |   0.0 |  0.14
Output  | 6e-05      | 6e-05      | 6e-05      |   0.0 |  0.00
Modify  | 0.61216    | 0.61216    | 0.61216    |   0.0 |  0.72
Other   |            | 0.03646    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573682.0 ave      573682 max      573682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573682
Ave neighs/atom = 71.710250
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 = 292.926292129696, Press = 0.52257977157955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36414.526   -36414.526     -36719.8     -36719.8    295.25034    295.25034    162807.81    162807.81   -232.70323   -232.70323 
   22000   -36415.295   -36415.295   -36725.615   -36725.615    300.12997    300.12997    162784.17    162784.17   -301.25063   -301.25063 
Loop time of 81.1824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.064 ns/day, 22.551 hours/ns, 12.318 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.452     | 80.452     | 80.452     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10998    | 0.10998    | 0.10998    |   0.0 |  0.14
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.56673    | 0.56673    | 0.56673    |   0.0 |  0.70
Other   |            | 0.05357    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573378.0 ave      573378 max      573378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573378
Ave neighs/atom = 71.672250
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 = 292.945234863416, Press = 1.16764957231325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36415.295   -36415.295   -36725.615   -36725.615    300.12997    300.12997    162784.17    162784.17   -301.25063   -301.25063 
   23000   -36407.776   -36407.776   -36712.735   -36712.735     294.9451     294.9451     162830.5     162830.5   -125.58391   -125.58391 
Loop time of 80.0824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.079 ns/day, 22.245 hours/ns, 12.487 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.361     | 79.361     | 79.361     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12035    | 0.12035    | 0.12035    |   0.0 |  0.15
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.50595    | 0.50595    | 0.50595    |   0.0 |  0.63
Other   |            | 0.0954     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573104.0 ave      573104 max      573104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573104
Ave neighs/atom = 71.638000
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 = 292.997243078614, Press = 1.02074741523839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36407.776   -36407.776   -36712.735   -36712.735     294.9451     294.9451     162830.5     162830.5   -125.58391   -125.58391 
   24000   -36416.657   -36416.657   -36713.885   -36713.885    287.46781    287.46781    162862.55    162862.55   -449.20906   -449.20906 
Loop time of 82.3982 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.888 hours/ns, 12.136 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.679     | 81.679     | 81.679     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099633   | 0.099633   | 0.099633   |   0.0 |  0.12
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.54615    | 0.54615    | 0.54615    |   0.0 |  0.66
Other   |            | 0.07318    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573880.0 ave      573880 max      573880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573880
Ave neighs/atom = 71.735000
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 = 293.057796890278, Press = 0.743118099100506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36416.657   -36416.657   -36713.885   -36713.885    287.46781    287.46781    162862.55    162862.55   -449.20906   -449.20906 
   25000   -36407.566   -36407.566   -36720.858   -36720.858    303.00374    303.00374    163045.07    163045.07   -1614.4265   -1614.4265 
Loop time of 84.428 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.023 ns/day, 23.452 hours/ns, 11.844 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.754     | 83.754     | 83.754     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10138    | 0.10138    | 0.10138    |   0.0 |  0.12
Output  | 5.41e-05   | 5.41e-05   | 5.41e-05   |   0.0 |  0.00
Modify  | 0.51827    | 0.51827    | 0.51827    |   0.0 |  0.61
Other   |            | 0.05389    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574246.0 ave      574246 max      574246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574246
Ave neighs/atom = 71.780750
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 = 293.114152092291, Press = 0.341319229304279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36407.566   -36407.566   -36720.858   -36720.858    303.00374    303.00374    163045.07    163045.07   -1614.4265   -1614.4265 
   26000   -36418.909   -36418.909   -36717.196   -36717.196    288.49254    288.49254    162909.27    162909.27   -837.68127   -837.68127 
Loop time of 71.5008 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.861 hours/ns, 13.986 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.881     | 70.881     | 70.881     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090245   | 0.090245   | 0.090245   |   0.0 |  0.13
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.47594    | 0.47594    | 0.47594    |   0.0 |  0.67
Other   |            | 0.05321    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      572398.0 ave      572398 max      572398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572398
Ave neighs/atom = 71.549750
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 = 293.126629861018, Press = 0.226982308492915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36418.909   -36418.909   -36717.196   -36717.196    288.49254    288.49254    162909.27    162909.27   -837.68127   -837.68127 
   27000   -36409.001   -36409.001   -36713.234   -36713.234    294.24335    294.24335    162850.62    162850.62   -235.22564   -235.22564 
Loop time of 75.6705 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.03      | 75.03      | 75.03      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1008     | 0.1008     | 0.1008     |   0.0 |  0.13
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.48572    | 0.48572    | 0.48572    |   0.0 |  0.64
Other   |            | 0.05353    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573824.0 ave      573824 max      573824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573824
Ave neighs/atom = 71.728000
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 = 293.164642210309, Press = 0.535440862423271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36409.001   -36409.001   -36713.234   -36713.234    294.24335    294.24335    162850.62    162850.62   -235.22564   -235.22564 
   28000   -36419.231   -36419.231    -36719.45    -36719.45    290.36127    290.36127    162800.63    162800.63   -248.53159   -248.53159 
Loop time of 72.2305 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.196 ns/day, 20.064 hours/ns, 13.845 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.699     | 71.699     | 71.699     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059325   | 0.059325   | 0.059325   |   0.0 |  0.08
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.43869    | 0.43869    | 0.43869    |   0.0 |  0.61
Other   |            | 0.0333     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      574088.0 ave      574088 max      574088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574088
Ave neighs/atom = 71.761000
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 = 293.138237368504, Press = 0.573256364370013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36419.231   -36419.231    -36719.45    -36719.45    290.36127    290.36127    162800.63    162800.63   -248.53159   -248.53159 
   29000   -36411.846   -36411.846   -36718.221   -36718.221    296.31494    296.31494    162873.75    162873.75   -571.55389   -571.55389 
Loop time of 76.2219 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.173 hours/ns, 13.120 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.5       | 75.5       | 75.5       |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11598    | 0.11598    | 0.11598    |   0.0 |  0.15
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.56668    | 0.56668    | 0.56668    |   0.0 |  0.74
Other   |            | 0.03883    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573490.0 ave      573490 max      573490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573490
Ave neighs/atom = 71.686250
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 = 293.130883274682, Press = 0.467078232142084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36411.846   -36411.846   -36718.221   -36718.221    296.31494    296.31494    162873.75    162873.75   -571.55389   -571.55389 
   30000   -36407.725   -36407.725   -36712.932   -36712.932    295.18488    295.18488    163021.15    163021.15   -1251.2267   -1251.2267 
Loop time of 76.1714 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.159 hours/ns, 13.128 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.409     | 75.409     | 75.409     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10016    | 0.10016    | 0.10016    |   0.0 |  0.13
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.60608    | 0.60608    | 0.60608    |   0.0 |  0.80
Other   |            | 0.05637    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      573484.0 ave      573484 max      573484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573484
Ave neighs/atom = 71.685500
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
162776.247029131

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0