# 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 2.863645762205124*${_u_distance}
variable latticeconst_converted equal 2.863645762205124*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364576220512
Lattice spacing in x,y,z = 2.86365 2.86365 2.86365
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6365 28.6365 28.6365)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000335932 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.232719831    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.232719831/(1*1*${_u_distance})
variable      V0_metal equal 23483.232719831/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.232719831*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.232719831 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8509.8399   -8509.8399   -8580.4194   -8580.4194       273.15       273.15    23483.233    23483.233    3210.2837    3210.2837 
    1000   -8436.3395   -8436.3395   -8504.0388   -8504.0388     262.0035     262.0035    23734.657    23734.657   -1570.3308   -1570.3308 
Loop time of 288.74 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.299 ns/day, 80.206 hours/ns, 3.463 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 288.29     | 288.29     | 288.29     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14859    | 0.14859    | 0.14859    |   0.0 |  0.05
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.22779    | 0.22779    | 0.22779    |   0.0 |  0.08
Other   |            | 0.07213    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8436.3395   -8436.3395   -8504.0388   -8504.0388     262.0035     262.0035    23734.657    23734.657   -1570.3308   -1570.3308 
    2000   -8436.5125   -8436.5125   -8505.6925   -8505.6925     267.7336     267.7336    23709.968    23709.968   -26.536466   -26.536466 
Loop time of 280.843 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.308 ns/day, 78.012 hours/ns, 3.561 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 280.4      | 280.4      | 280.4      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14793    | 0.14793    | 0.14793    |   0.0 |  0.05
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.27754    | 0.27754    | 0.27754    |   0.0 |  0.10
Other   |            | 0.0122     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112117 ave 112117 max 112117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224234 ave 224234 max 224234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224234
Ave neighs/atom = 112.117
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8436.5125   -8436.5125   -8505.6925   -8505.6925     267.7336     267.7336    23709.968    23709.968   -26.536466   -26.536466 
    3000   -8437.8435   -8437.8435   -8506.7126   -8506.7126    266.53082    266.53082    23700.482    23700.482    491.85792    491.85792 
Loop time of 278.909 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.310 ns/day, 77.475 hours/ns, 3.585 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.54     | 278.54     | 278.54     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17723    | 0.17723    | 0.17723    |   0.0 |  0.06
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.1804     | 0.1804     | 0.1804     |   0.0 |  0.06
Other   |            | 0.01193    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112107 ave 112107 max 112107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224214 ave 224214 max 224214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224214
Ave neighs/atom = 112.107
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8437.8435   -8437.8435   -8506.7126   -8506.7126    266.53082    266.53082    23700.482    23700.482    491.85792    491.85792 
    4000   -8435.1225   -8435.1225   -8506.4717   -8506.4717    276.12887    276.12887    23721.226    23721.226   -764.60772   -764.60772 
Loop time of 263.004 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.329 ns/day, 73.057 hours/ns, 3.802 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.45     | 262.45     | 262.45     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12724    | 0.12724    | 0.12724    |   0.0 |  0.05
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.41567    | 0.41567    | 0.41567    |   0.0 |  0.16
Other   |            | 0.01214    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112100 ave 112100 max 112100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224200 ave 224200 max 224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.1
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) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8435.1225   -8435.1225   -8506.4717   -8506.4717    276.12887    276.12887    23721.226    23721.226   -764.60772   -764.60772 
    5000   -8438.4524   -8438.4524   -8506.4627   -8506.4627    263.20685    263.20685    23687.762    23687.762    1310.6655    1310.6655 
Loop time of 252.188 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.343 ns/day, 70.052 hours/ns, 3.965 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.8      | 251.8      | 251.8      |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15754    | 0.15754    | 0.15754    |   0.0 |  0.06
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.2166     | 0.2166     | 0.2166     |   0.0 |  0.09
Other   |            | 0.01197    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112083 ave 112083 max 112083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224166 ave 224166 max 224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.083
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 = 273.103016160729, Press = -535.056295666365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8438.4524   -8438.4524   -8506.4627   -8506.4627    263.20685    263.20685    23687.762    23687.762    1310.6655    1310.6655 
    6000   -8436.4876   -8436.4876   -8506.6798   -8506.6798    271.65091    271.65091    23718.704    23718.704   -759.72855   -759.72855 
Loop time of 231.975 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.372 ns/day, 64.437 hours/ns, 4.311 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.64     | 231.64     | 231.64     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10532    | 0.10532    | 0.10532    |   0.0 |  0.05
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2202     | 0.2202     | 0.2202     |   0.0 |  0.09
Other   |            | 0.01183    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112119 ave 112119 max 112119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224238 ave 224238 max 224238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224238
Ave neighs/atom = 112.119
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 = 272.661945831078, Press = 3.99164957435074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8436.4876   -8436.4876   -8506.6798   -8506.6798    271.65091    271.65091    23718.704    23718.704   -759.72855   -759.72855 
    7000   -8441.7438   -8441.7438   -8506.9729   -8506.9729    252.44334    252.44334    23732.222    23732.222   -1972.9499   -1972.9499 
Loop time of 201.255 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.429 ns/day, 55.904 hours/ns, 4.969 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.97     | 200.97     | 200.97     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06693    | 0.06693    | 0.06693    |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16992    | 0.16992    | 0.16992    |   0.0 |  0.08
Other   |            | 0.05202    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112093 ave 112093 max 112093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224186 ave 224186 max 224186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224186
Ave neighs/atom = 112.093
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 = 272.433353611247, Press = -37.5414975294483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8441.7438   -8441.7438   -8506.9729   -8506.9729    252.44334    252.44334    23732.222    23732.222   -1972.9499   -1972.9499 
    8000   -8435.4438   -8435.4438   -8507.1041   -8507.1041     277.3328     277.3328    23667.509    23667.509    3101.1594    3101.1594 
Loop time of 187.809 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.460 ns/day, 52.169 hours/ns, 5.325 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.52     | 187.52     | 187.52     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046725   | 0.046725   | 0.046725   |   0.0 |  0.02
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18976    | 0.18976    | 0.18976    |   0.0 |  0.10
Other   |            | 0.05201    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112068 ave 112068 max 112068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224136 ave 224136 max 224136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224136
Ave neighs/atom = 112.068
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 = 272.157315217069, Press = -21.1435312171128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8435.4438   -8435.4438   -8507.1041   -8507.1041     277.3328     277.3328    23667.509    23667.509    3101.1594    3101.1594 
    9000   -8438.2873   -8438.2873   -8508.3704   -8508.3704     271.2288     271.2288     23706.06     23706.06   -41.638335   -41.638335 
Loop time of 178.412 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.484 ns/day, 49.559 hours/ns, 5.605 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.06     | 178.06     | 178.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087084   | 0.087084   | 0.087084   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25126    | 0.25126    | 0.25126    |   0.0 |  0.14
Other   |            | 0.01177    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112085 ave 112085 max 112085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224170 ave 224170 max 224170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224170
Ave neighs/atom = 112.085
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 = 271.928208340573, Press = 6.11433842712237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8438.2873   -8438.2873   -8508.3704   -8508.3704     271.2288     271.2288     23706.06     23706.06   -41.638335   -41.638335 
   10000   -8434.7074   -8434.7074   -8505.9178   -8505.9178    275.59131    275.59131    23728.951    23728.951   -1203.2838   -1203.2838 
Loop time of 174.28 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.411 hours/ns, 5.738 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.03     | 174.03     | 174.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066786   | 0.066786   | 0.066786   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15084    | 0.15084    | 0.15084    |   0.0 |  0.09
Other   |            | 0.03179    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112089 ave 112089 max 112089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224178 ave 224178 max 224178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224178
Ave neighs/atom = 112.089
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 = 272.132946119313, Press = -11.5980590147797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8434.7074   -8434.7074   -8505.9178   -8505.9178    275.59131    275.59131    23728.951    23728.951   -1203.2838   -1203.2838 
   11000   -8436.8129   -8436.8129   -8508.4531   -8508.4531    277.25487    277.25487    23686.406    23686.406    1384.4129    1384.4129 
Loop time of 171.483 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.504 ns/day, 47.634 hours/ns, 5.831 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.13     | 171.13     | 171.13     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04669    | 0.04669    | 0.04669    |   0.0 |  0.03
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.27066    | 0.27066    | 0.27066    |   0.0 |  0.16
Other   |            | 0.03191    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112083 ave 112083 max 112083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224166 ave 224166 max 224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.083
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 = 272.356355047677, Press = -8.46230005783257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8436.8129   -8436.8129   -8508.4531   -8508.4531    277.25487    277.25487    23686.406    23686.406    1384.4129    1384.4129 
   12000   -8437.3664   -8437.3664   -8507.0602   -8507.0602    269.72211    269.72211     23701.66     23701.66    525.58899    525.58899 
Loop time of 159.353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.542 ns/day, 44.265 hours/ns, 6.275 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.05     | 159.05     | 159.05     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066763   | 0.066763   | 0.066763   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19964    | 0.19964    | 0.19964    |   0.0 |  0.13
Other   |            | 0.03183    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112073 ave 112073 max 112073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224146 ave 224146 max 224146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224146
Ave neighs/atom = 112.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.528765283612, Press = 2.42350196649416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8437.3664   -8437.3664   -8507.0602   -8507.0602    269.72211    269.72211     23701.66     23701.66    525.58899    525.58899 
   13000   -8436.3627   -8436.3627   -8505.9975   -8505.9975    269.49395    269.49395    23760.373    23760.373   -3478.8732   -3478.8732 
Loop time of 143.172 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.603 ns/day, 39.770 hours/ns, 6.985 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.89     | 142.89     | 142.89     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066744   | 0.066744   | 0.066744   |   0.0 |  0.05
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.1877     | 0.1877     | 0.1877     |   0.0 |  0.13
Other   |            | 0.03186    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112083 ave 112083 max 112083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224166 ave 224166 max 224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.083
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 = 272.509878422423, Press = -8.57002954402297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8436.3627   -8436.3627   -8505.9975   -8505.9975    269.49395    269.49395    23760.373    23760.373   -3478.8732   -3478.8732 
   14000    -8434.203    -8434.203   -8507.6397   -8507.6397    284.20748    284.20748    23676.702    23676.702    2311.2503    2311.2503 
Loop time of 136.819 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.005 hours/ns, 7.309 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    | 136.47     | 136.47     | 136.47     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046814   | 0.046814   | 0.046814   |   0.0 |  0.03
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24849    | 0.24849    | 0.24849    |   0.0 |  0.18
Other   |            | 0.05212    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112076 ave 112076 max 112076 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224152 ave 224152 max 224152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224152
Ave neighs/atom = 112.076
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 = 272.560629616009, Press = -8.9517483205914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8434.203    -8434.203   -8507.6397   -8507.6397    284.20748    284.20748    23676.702    23676.702    2311.2503    2311.2503 
   15000   -8437.7297   -8437.7297   -8508.5581   -8508.5581    274.11321    274.11321    23701.917    23701.917    222.57653    222.57653 
Loop time of 126.155 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.685 ns/day, 35.043 hours/ns, 7.927 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.87     | 125.87     | 125.87     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086386   | 0.086386   | 0.086386   |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17007    | 0.17007    | 0.17007    |   0.0 |  0.13
Other   |            | 0.03163    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112100 ave 112100 max 112100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224200 ave 224200 max 224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.1
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 = 272.697881877846, Press = 0.256303035231272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8437.7297   -8437.7297   -8508.5581   -8508.5581    274.11321    274.11321    23701.917    23701.917    222.57653    222.57653 
   16000   -8436.2857   -8436.2857   -8505.2374   -8505.2374    266.85014    266.85014    23720.134    23720.134   -482.14926   -482.14926 
Loop time of 122.542 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.705 ns/day, 34.039 hours/ns, 8.160 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.29     | 122.29     | 122.29     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066278   | 0.066278   | 0.066278   |   0.0 |  0.05
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.17584    | 0.17584    | 0.17584    |   0.0 |  0.14
Other   |            | 0.01168    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112075 ave 112075 max 112075 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224150 ave 224150 max 224150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224150
Ave neighs/atom = 112.075
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 = 272.909745791144, Press = -2.24850481976177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8436.2857   -8436.2857   -8505.2374   -8505.2374    266.85014    266.85014    23720.134    23720.134   -482.14926   -482.14926 
   17000   -8436.4818   -8436.4818   -8506.3792   -8506.3792     270.5103     270.5103    23700.293    23700.293    815.79164    815.79164 
Loop time of 135.772 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.636 ns/day, 37.714 hours/ns, 7.365 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.54     | 135.54     | 135.54     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046358   | 0.046358   | 0.046358   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16988    | 0.16988    | 0.16988    |   0.0 |  0.13
Other   |            | 0.01157    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112100 ave 112100 max 112100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224200 ave 224200 max 224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.1
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 = 273.036650090306, Press = -4.13578856178537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8436.4818   -8436.4818   -8506.3792   -8506.3792     270.5103     270.5103    23700.293    23700.293    815.79164    815.79164 
   18000   -8436.4541   -8436.4541   -8508.2348   -8508.2348    277.79883    277.79883    23684.201    23684.201    1679.0428    1679.0428 
Loop time of 136.767 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.632 ns/day, 37.991 hours/ns, 7.312 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    | 136.54     | 136.54     | 136.54     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066024   | 0.066024   | 0.066024   |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15374    | 0.15374    | 0.15374    |   0.0 |  0.11
Other   |            | 0.01151    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112105 ave 112105 max 112105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224210 ave 224210 max 224210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224210
Ave neighs/atom = 112.105
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 = 273.265639299504, Press = -0.418546334802517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8436.4541   -8436.4541   -8508.2348   -8508.2348    277.79883    277.79883    23684.201    23684.201    1679.0428    1679.0428 
   19000   -8433.9475   -8433.9475    -8505.704    -8505.704    277.70499    277.70499    23747.071    23747.071   -2313.6899   -2313.6899 
Loop time of 132.743 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.651 ns/day, 36.873 hours/ns, 7.533 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.52     | 132.52     | 132.52     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026074   | 0.026074   | 0.026074   |   0.0 |  0.02
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18947    | 0.18947    | 0.18947    |   0.0 |  0.14
Other   |            | 0.01155    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112080 ave 112080 max 112080 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224160 ave 224160 max 224160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224160
Ave neighs/atom = 112.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.326228912544, Press = 1.33470099735796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8433.9475   -8433.9475    -8505.704    -8505.704    277.70499    277.70499    23747.071    23747.071   -2313.6899   -2313.6899 
   20000   -8437.3539   -8437.3539   -8506.0382   -8506.0382    265.81523    265.81523     23717.34     23717.34   -602.72664   -602.72664 
Loop time of 122.377 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.706 ns/day, 33.993 hours/ns, 8.172 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.11     | 122.11     | 122.11     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026028   | 0.026028   | 0.026028   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18854    | 0.18854    | 0.18854    |   0.0 |  0.15
Other   |            | 0.05145    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112065 ave 112065 max 112065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224130 ave 224130 max 224130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224130
Ave neighs/atom = 112.065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.384892920225, Press = -7.07433012260606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8437.3539   -8437.3539   -8506.0382   -8506.0382    265.81523    265.81523     23717.34     23717.34   -602.72664   -602.72664 
   21000   -8433.5048   -8433.5048   -8507.3295   -8507.3295    285.70927    285.70927    23691.464    23691.464    1326.9365    1326.9365 
Loop time of 122.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.705 ns/day, 34.022 hours/ns, 8.165 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.21     | 122.21     | 122.21     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025832   | 0.025832   | 0.025832   |   0.0 |  0.02
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22945    | 0.22945    | 0.22945    |   0.0 |  0.19
Other   |            | 0.01147    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112114 ave 112114 max 112114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224228 ave 224228 max 224228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224228
Ave neighs/atom = 112.114
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 = 273.477540177658, Press = -1.88633821025534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8433.5048   -8433.5048   -8507.3295   -8507.3295    285.70927    285.70927    23691.464    23691.464    1326.9365    1326.9365 
   22000   -8438.3193   -8438.3193   -8508.3893   -8508.3893    271.17809    271.17809    23719.855    23719.855   -1117.5682   -1117.5682 
Loop time of 119.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.722 ns/day, 33.255 hours/ns, 8.353 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.43     | 119.43     | 119.43     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045608   | 0.045608   | 0.045608   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2292     | 0.2292     | 0.2292     |   0.0 |  0.19
Other   |            | 0.01147    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112083 ave 112083 max 112083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224166 ave 224166 max 224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.083
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 = 273.557234310098, Press = -0.884727356045503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8438.3193   -8438.3193   -8508.3893   -8508.3893    271.17809    271.17809    23719.855    23719.855   -1117.5682   -1117.5682 
   23000   -8431.7933   -8431.7933     -8504.57     -8504.57    281.65332    281.65332    23723.722    23723.722   -541.47371   -541.47371 
Loop time of 123.663 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.351 hours/ns, 8.086 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.5      | 123.5      | 123.5      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04572    | 0.04572    | 0.04572    |   0.0 |  0.04
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1096     | 0.1096     | 0.1096     |   0.0 |  0.09
Other   |            | 0.01158    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112093 ave 112093 max 112093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224186 ave 224186 max 224186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224186
Ave neighs/atom = 112.093
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 = 273.641165838038, Press = -2.9727899643904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8431.7933   -8431.7933     -8504.57     -8504.57    281.65332    281.65332    23723.722    23723.722   -541.47371   -541.47371 
   24000   -8437.9204   -8437.9204   -8508.6417   -8508.6417    273.69884    273.69884    23698.158    23698.158    445.18874    445.18874 
Loop time of 117.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.738 ns/day, 32.517 hours/ns, 8.543 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.84     | 116.84     | 116.84     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045583   | 0.045583   | 0.045583   |   0.0 |  0.04
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11976    | 0.11976    | 0.11976    |   0.0 |  0.10
Other   |            | 0.05142    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112104 ave 112104 max 112104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224208 ave 224208 max 224208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224208
Ave neighs/atom = 112.104
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 = 273.695550304603, Press = -1.41701038527978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8437.9204   -8437.9204   -8508.6417   -8508.6417    273.69884    273.69884    23698.158    23698.158    445.18874    445.18874 
   25000   -8439.7555   -8439.7555    -8509.072    -8509.072    268.26205    268.26205    23709.555    23709.555   -435.98533   -435.98533 
Loop time of 105.984 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.815 ns/day, 29.440 hours/ns, 9.435 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.8      | 105.8      | 105.8      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025838   | 0.025838   | 0.025838   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14837    | 0.14837    | 0.14837    |   0.0 |  0.14
Other   |            | 0.01149    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112088 ave 112088 max 112088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224176 ave 224176 max 224176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224176
Ave neighs/atom = 112.088
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 = 273.59389061183, Press = -2.1196515206089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8439.7555   -8439.7555    -8509.072    -8509.072    268.26205    268.26205    23709.555    23709.555   -435.98533   -435.98533 
   26000   -8435.9847   -8435.9847   -8505.1319   -8505.1319    267.60667    267.60667    23684.183    23684.183    1962.8299    1962.8299 
Loop time of 105.093 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.822 ns/day, 29.192 hours/ns, 9.515 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.77     | 104.77     | 104.77     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17579    | 0.17579    | 0.17579    |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13372    | 0.13372    | 0.13372    |   0.0 |  0.13
Other   |            | 0.01151    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112083 ave 112083 max 112083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224166 ave 224166 max 224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.083
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 = 273.491568032261, Press = -2.9297139075731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8435.9847   -8435.9847   -8505.1319   -8505.1319    267.60667    267.60667    23684.183    23684.183    1962.8299    1962.8299 
   27000   -8433.7557   -8433.7557   -8505.0672   -8505.0672    275.98269    275.98269    23702.462    23702.462    910.89303    910.89303 
Loop time of 146.597 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.589 ns/day, 40.721 hours/ns, 6.821 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.32     | 146.32     | 146.32     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065713   | 0.065713   | 0.065713   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20161    | 0.20161    | 0.20161    |   0.0 |  0.14
Other   |            | 0.01164    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112097 ave 112097 max 112097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224194 ave 224194 max 224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.097
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 = 273.454199728288, Press = 3.05848105603199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8433.7557   -8433.7557   -8505.0672   -8505.0672    275.98269    275.98269    23702.462    23702.462    910.89303    910.89303 
   28000   -8437.4015   -8437.4015   -8509.9354   -8509.9354    280.71384    280.71384    23754.204    23754.204   -3602.1725   -3602.1725 
Loop time of 153.126 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.564 ns/day, 42.535 hours/ns, 6.531 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.85     | 152.85     | 152.85     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025506   | 0.025506   | 0.025506   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1796     | 0.1796     | 0.1796     |   0.0 |  0.12
Other   |            | 0.07133    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112098 ave 112098 max 112098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224196 ave 224196 max 224196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224196
Ave neighs/atom = 112.098
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 = 273.525829483475, Press = -2.83210332800114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8437.4015   -8437.4015   -8509.9354   -8509.9354    280.71384    280.71384    23754.204    23754.204   -3602.1725   -3602.1725 
   29000   -8433.2798   -8433.2798   -8504.0948   -8504.0948    274.06116    274.06116    23681.538    23681.538    2577.8965    2577.8965 
Loop time of 144.865 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.240 hours/ns, 6.903 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    | 144.56     | 144.56     | 144.56     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045698   | 0.045698   | 0.045698   |   0.0 |  0.03
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.22879    | 0.22879    | 0.22879    |   0.0 |  0.16
Other   |            | 0.03136    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112044 ave 112044 max 112044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224088 ave 224088 max 224088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224088
Ave neighs/atom = 112.044
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 = 273.569875377829, Press = -2.17673937613875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8433.2798   -8433.2798   -8504.0948   -8504.0948    274.06116    274.06116    23681.538    23681.538    2577.8965    2577.8965 
   30000   -8437.3096   -8437.3096   -8507.4595   -8507.4595    271.48723    271.48723    23709.642    23709.642   -126.96686   -126.96686 
Loop time of 125.951 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.686 ns/day, 34.986 hours/ns, 7.940 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.67     | 125.67     | 125.67     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045455   | 0.045455   | 0.045455   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2209     | 0.2209     | 0.2209     |   0.0 |  0.18
Other   |            | 0.01148    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112112 ave 112112 max 112112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224224 ave 224224 max 224224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224224
Ave neighs/atom = 112.112
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 = 273.581901599963, Press = 0.551677816566655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8437.3096   -8437.3096   -8507.4595   -8507.4595    271.48723    271.48723    23709.642    23709.642   -126.96686   -126.96686 
   31000    -8439.394    -8439.394   -8508.6524   -8508.6524    268.03704    268.03704    23717.175    23717.175   -940.08106   -940.08106 
Loop time of 133.86 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.645 ns/day, 37.183 hours/ns, 7.470 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.67     | 133.67     | 133.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02535    | 0.02535    | 0.02535    |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.10
Other   |            | 0.03127    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112079 ave 112079 max 112079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224158 ave 224158 max 224158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224158
Ave neighs/atom = 112.079
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 = 273.555670820651, Press = -1.96685376193344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -8439.394    -8439.394   -8508.6524   -8508.6524    268.03704    268.03704    23717.175    23717.175   -940.08106   -940.08106 
   32000   -8437.4787   -8437.4787   -8506.9849   -8506.9849    268.99608    268.99608    23680.915    23680.915    2051.5554    2051.5554 
Loop time of 160.624 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.538 ns/day, 44.618 hours/ns, 6.226 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    | 160.38     | 160.38     | 160.38     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045871   | 0.045871   | 0.045871   |   0.0 |  0.03
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18669    | 0.18669    | 0.18669    |   0.0 |  0.12
Other   |            | 0.01139    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112083 ave 112083 max 112083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224166 ave 224166 max 224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.083
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 = 273.425398665067, Press = -1.69157751627186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8437.4787   -8437.4787   -8506.9849   -8506.9849    268.99608    268.99608    23680.915    23680.915    2051.5554    2051.5554 
   33000   -8437.2158   -8437.2158   -8505.7417   -8505.7417    265.20229    265.20229    23701.086    23701.086    660.23951    660.23951 
Loop time of 141.22 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.612 ns/day, 39.228 hours/ns, 7.081 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.03     | 141.03     | 141.03     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045774   | 0.045774   | 0.045774   |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12815    | 0.12815    | 0.12815    |   0.0 |  0.09
Other   |            | 0.01204    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112111 ave 112111 max 112111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224222 ave 224222 max 224222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224222
Ave neighs/atom = 112.111
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 = 273.418456583162, Press = 2.75112543944377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8437.2158   -8437.2158   -8505.7417   -8505.7417    265.20229    265.20229    23701.086    23701.086    660.23951    660.23951 
   34000   -8437.7865   -8437.7865   -8507.2042   -8507.2042    268.65386    268.65386    23744.667    23744.667    -2741.752    -2741.752 
Loop time of 138.968 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.602 hours/ns, 7.196 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    | 138.8      | 138.8      | 138.8      |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025545   | 0.025545   | 0.025545   |   0.0 |  0.02
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.12794    | 0.12794    | 0.12794    |   0.0 |  0.09
Other   |            | 0.01143    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112091 ave 112091 max 112091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224182 ave 224182 max 224182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224182
Ave neighs/atom = 112.091
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.316981596282, Press = -1.99269106342248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8437.7865   -8437.7865   -8507.2042   -8507.2042    268.65386    268.65386    23744.667    23744.667    -2741.752    -2741.752 
   35000    -8436.208    -8436.208    -8506.612    -8506.612    272.47065    272.47065    23690.928    23690.928    1244.9297    1244.9297 
Loop time of 131.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.655 ns/day, 36.662 hours/ns, 7.577 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.74     | 131.74     | 131.74     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045529   | 0.045529   | 0.045529   |   0.0 |  0.03
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18821    | 0.18821    | 0.18821    |   0.0 |  0.14
Other   |            | 0.01148    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112086 ave 112086 max 112086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224172 ave 224172 max 224172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224172
Ave neighs/atom = 112.086
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 = 273.308277913413, Press = -1.92684762573656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -8436.208    -8436.208    -8506.612    -8506.612    272.47065    272.47065    23690.928    23690.928    1244.9297    1244.9297 
   36000   -8438.5851   -8438.5851   -8508.8861   -8508.8861    272.07208    272.07208    23702.658    23702.658    116.89769    116.89769 
Loop time of 113.679 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.760 ns/day, 31.577 hours/ns, 8.797 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.41     | 113.41     | 113.41     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045939   | 0.045939   | 0.045939   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20974    | 0.20974    | 0.20974    |   0.0 |  0.18
Other   |            | 0.01151    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112091 ave 112091 max 112091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224182 ave 224182 max 224182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224182
Ave neighs/atom = 112.091
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23708.5062868371

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0