# 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 = 0.000295877 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  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) = 11.38 | 11.38 | 11.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8493.917    -8493.917        -8580        -8580       333.15       333.15    23483.233    23483.233    3936.3866    3936.3866 
    1000   -9631.6114   -9631.6114   -9713.2999   -9713.2999    316.14266    316.14266    24467.765    24467.765   -457.42169   -457.42169 
Loop time of 75.6596 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.142 ns/day, 21.017 hours/ns, 13.217 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    | 74.972     | 74.972     | 74.972     |   0.0 | 99.09
Neigh   | 0.14368    | 0.14368    | 0.14368    |   0.0 |  0.19
Comm    | 0.10584    | 0.10584    | 0.10584    |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.39502    | 0.39502    | 0.39502    |   0.0 |  0.52
Other   |            | 0.04268    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3749 ave 3749 max 3749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    66698 ave 66698 max 66698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  133396 ave 133396 max 133396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133396
Ave neighs/atom = 66.698
Neighbor list builds = 4
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) = 11.45 | 11.45 | 11.45 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -9631.6114   -9631.6114   -9713.2999   -9713.2999    316.14266    316.14266    24467.765    24467.765   -457.42169   -457.42169 
    2000   -9633.9811   -9633.9811   -9722.6689   -9722.6689    343.23103    343.23103    24446.873    24446.873    1721.8398    1721.8398 
Loop time of 76.4251 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.131 ns/day, 21.229 hours/ns, 13.085 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    | 75.845     | 75.845     | 75.845     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086404   | 0.086404   | 0.086404   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48099    | 0.48099    | 0.48099    |   0.0 |  0.63
Other   |            | 0.01242    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3787 ave 3787 max 3787 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    66927 ave 66927 max 66927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  133854 ave 133854 max 133854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133854
Ave neighs/atom = 66.927
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) = 11.45 | 11.45 | 11.45 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -9633.9811   -9633.9811   -9722.6689   -9722.6689    343.23103    343.23103    24446.873    24446.873    1721.8398    1721.8398 
    3000   -9638.3589   -9638.3589   -9725.8573   -9725.8573    338.62777    338.62777    24457.426    24457.426    249.27004    249.27004 
Loop time of 74.4224 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.161 ns/day, 20.673 hours/ns, 13.437 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.017     | 74.017     | 74.017     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1156     | 0.1156     | 0.1156     |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27743    | 0.27743    | 0.27743    |   0.0 |  0.37
Other   |            | 0.01235    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3763 ave 3763 max 3763 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67000 ave 67000 max 67000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  134000 ave 134000 max 134000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134000
Ave neighs/atom = 67
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) = 11.45 | 11.45 | 11.45 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -9638.3589   -9638.3589   -9725.8573   -9725.8573    338.62777    338.62777    24457.426    24457.426    249.27004    249.27004 
    4000   -9658.9685   -9658.9685   -9740.5196   -9740.5196    315.61129    315.61129    24443.892    24443.892    1008.6689    1008.6689 
Loop time of 73.3736 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.178 ns/day, 20.382 hours/ns, 13.629 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    | 72.827     | 72.827     | 72.827     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11464    | 0.11464    | 0.11464    |   0.0 |  0.16
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.30941    | 0.30941    | 0.30941    |   0.0 |  0.42
Other   |            | 0.1223     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3759 ave 3759 max 3759 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67059 ave 67059 max 67059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  134118 ave 134118 max 134118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134118
Ave neighs/atom = 67.059
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) = 11.46 | 11.46 | 11.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -9658.9685   -9658.9685   -9740.5196   -9740.5196    315.61129    315.61129    24443.892    24443.892    1008.6689    1008.6689 
    5000   -9655.8366   -9655.8366    -9744.131    -9744.131     341.7085     341.7085    24447.127    24447.127    598.73621    598.73621 
Loop time of 72.9487 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.184 ns/day, 20.264 hours/ns, 13.708 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.425     | 72.425     | 72.425     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084384   | 0.084384   | 0.084384   |   0.0 |  0.12
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.367      | 0.367      | 0.367      |   0.0 |  0.50
Other   |            | 0.07187    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3749 ave 3749 max 3749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67204 ave 67204 max 67204 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  134408 ave 134408 max 134408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134408
Ave neighs/atom = 67.204
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 = 342.8138647998, Press = -119.542641646151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -9655.8366   -9655.8366    -9744.131    -9744.131     341.7085     341.7085    24447.127    24447.127    598.73621    598.73621 
    6000   -9665.2428   -9665.2428   -9754.4341   -9754.4341    345.17951    345.17951    24430.907    24430.907    2115.5139    2115.5139 
Loop time of 73.8986 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.169 ns/day, 20.527 hours/ns, 13.532 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.358     | 73.358     | 73.358     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12459    | 0.12459    | 0.12459    |   0.0 |  0.17
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.3738     | 0.3738     | 0.3738     |   0.0 |  0.51
Other   |            | 0.0418     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3719 ave 3719 max 3719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67197 ave 67197 max 67197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  134394 ave 134394 max 134394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134394
Ave neighs/atom = 67.197
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.409794136351, Press = 27.0647429819401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -9665.2428   -9665.2428   -9754.4341   -9754.4341    345.17951    345.17951    24430.907    24430.907    2115.5139    2115.5139 
    7000   -9680.4495   -9680.4495   -9765.5662   -9765.5662    329.41064    329.41064    24470.522    24470.522   -1883.9721   -1883.9721 
Loop time of 73.947 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.168 ns/day, 20.541 hours/ns, 13.523 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    | 73.538     | 73.538     | 73.538     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11455    | 0.11455    | 0.11455    |   0.0 |  0.15
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.28213    | 0.28213    | 0.28213    |   0.0 |  0.38
Other   |            | 0.01187    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3718 ave 3718 max 3718 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67438 ave 67438 max 67438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  134876 ave 134876 max 134876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134876
Ave neighs/atom = 67.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.446130111299, Press = -18.4631850910486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.46 | 11.46 | 11.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -9680.4495   -9680.4495   -9765.5662   -9765.5662    329.41064    329.41064    24470.522    24470.522   -1883.9721   -1883.9721 
    8000   -9683.9613   -9683.9613    -9770.787    -9770.787    336.02446    336.02446    24440.687    24440.687    1130.3585    1130.3585 
Loop time of 74.9073 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.153 ns/day, 20.808 hours/ns, 13.350 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    | 74.281     | 74.281     | 74.281     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084672   | 0.084672   | 0.084672   |   0.0 |  0.11
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.4693     | 0.4693     | 0.4693     |   0.0 |  0.63
Other   |            | 0.07193    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3748 ave 3748 max 3748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67391 ave 67391 max 67391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  134782 ave 134782 max 134782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134782
Ave neighs/atom = 67.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.076938241868, Press = 10.1566294475121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -9683.9613   -9683.9613    -9770.787    -9770.787    336.02446    336.02446    24440.687    24440.687    1130.3585    1130.3585 
    9000   -9695.9104   -9695.9104   -9781.2015   -9781.2015    330.08535    330.08535    24475.659    24475.659   -1626.0081   -1626.0081 
Loop time of 73.9971 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.168 ns/day, 20.555 hours/ns, 13.514 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    | 73.481     | 73.481     | 73.481     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.15
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.39022    | 0.39022    | 0.39022    |   0.0 |  0.53
Other   |            | 0.01162    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3732 ave 3732 max 3732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67676 ave 67676 max 67676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135352 ave 135352 max 135352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135352
Ave neighs/atom = 67.676
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.334726356409, Press = 2.88578755966987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -9695.9104   -9695.9104   -9781.2015   -9781.2015    330.08535    330.08535    24475.659    24475.659   -1626.0081   -1626.0081 
   10000   -9691.1692   -9691.1692   -9780.3271   -9780.3271    345.05051    345.05051    24513.409    24513.409   -4170.3191   -4170.3191 
Loop time of 73.6047 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.174 ns/day, 20.446 hours/ns, 13.586 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.179     | 73.179     | 73.179     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11413    | 0.11413    | 0.11413    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29964    | 0.29964    | 0.29964    |   0.0 |  0.41
Other   |            | 0.01162    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3729 ave 3729 max 3729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67619 ave 67619 max 67619 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135238 ave 135238 max 135238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135238
Ave neighs/atom = 67.619
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.039790127505, Press = -20.5390280578712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -9691.1692   -9691.1692   -9780.3271   -9780.3271    345.05051    345.05051    24513.409    24513.409   -4170.3191   -4170.3191 
   11000   -9709.0907   -9709.0907   -9791.6651   -9791.6651     319.5713     319.5713    24391.887    24391.887    4108.2672    4108.2672 
Loop time of 73.7027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.172 ns/day, 20.473 hours/ns, 13.568 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    | 73.124     | 73.124     | 73.124     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084184   | 0.084184   | 0.084184   |   0.0 |  0.11
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.4518     | 0.4518     | 0.4518     |   0.0 |  0.61
Other   |            | 0.04219    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3709 ave 3709 max 3709 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67514 ave 67514 max 67514 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135028 ave 135028 max 135028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135028
Ave neighs/atom = 67.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.189369713747, Press = 4.69208780848898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -9709.0907   -9709.0907   -9791.6651   -9791.6651     319.5713     319.5713    24391.887    24391.887    4108.2672    4108.2672 
   12000   -9705.4896   -9705.4896   -9790.7535   -9790.7535    329.98008    329.98008    24447.458    24447.458   -805.60208   -805.60208 
Loop time of 72.7815 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.187 ns/day, 20.217 hours/ns, 13.740 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.395     | 72.395     | 72.395     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10436    | 0.10436    | 0.10436    |   0.0 |  0.14
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27056    | 0.27056    | 0.27056    |   0.0 |  0.37
Other   |            | 0.01173    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3728 ave 3728 max 3728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67900 ave 67900 max 67900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135800 ave 135800 max 135800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135800
Ave neighs/atom = 67.9
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.256558726095, Press = -4.58175724035311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -9705.4896   -9705.4896   -9790.7535   -9790.7535    329.98008    329.98008    24447.458    24447.458   -805.60208   -805.60208 
   13000   -9714.8237   -9714.8237   -9799.6637   -9799.6637    328.33974    328.33974    24456.812    24456.812   -768.87066   -768.87066 
Loop time of 72.4825 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.192 ns/day, 20.134 hours/ns, 13.796 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.077     | 72.077     | 72.077     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083943   | 0.083943   | 0.083943   |   0.0 |  0.12
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29005    | 0.29005    | 0.29005    |   0.0 |  0.40
Other   |            | 0.03162    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3732 ave 3732 max 3732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67798 ave 67798 max 67798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135596 ave 135596 max 135596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135596
Ave neighs/atom = 67.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.167025223127, Press = 0.82024216616416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -9714.8237   -9714.8237   -9799.6637   -9799.6637    328.33974    328.33974    24456.812    24456.812   -768.87066   -768.87066 
   14000   -9719.6666   -9719.6666   -9806.5173   -9806.5173    336.12149    336.12149    24454.727    24454.727   -1008.4228   -1008.4228 
Loop time of 69.0046 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.252 ns/day, 19.168 hours/ns, 14.492 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.608     | 68.608     | 68.608     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023981   | 0.023981   | 0.023981   |   0.0 |  0.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.31054    | 0.31054    | 0.31054    |   0.0 |  0.45
Other   |            | 0.06182    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3717 ave 3717 max 3717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67942 ave 67942 max 67942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135884 ave 135884 max 135884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135884
Ave neighs/atom = 67.942
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.209565924966, Press = -3.70969568888276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -9719.6666   -9719.6666   -9806.5173   -9806.5173    336.12149    336.12149    24454.727    24454.727   -1008.4228   -1008.4228 
   15000   -9726.2362   -9726.2362   -9813.6807   -9813.6807    338.41938    338.41938    24440.568    24440.568   -215.22586   -215.22586 
Loop time of 67.1513 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.287 ns/day, 18.653 hours/ns, 14.892 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.651     | 66.651     | 66.651     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023735   | 0.023735   | 0.023735   |   0.0 |  0.04
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.43545    | 0.43545    | 0.43545    |   0.0 |  0.65
Other   |            | 0.04154    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3702 ave 3702 max 3702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67931 ave 67931 max 67931 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135862 ave 135862 max 135862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135862
Ave neighs/atom = 67.931
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137550012726, Press = -3.24182102197029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -9726.2362   -9726.2362   -9813.6807   -9813.6807    338.41938    338.41938    24440.568    24440.568   -215.22586   -215.22586 
   16000   -9726.9198   -9726.9198   -9813.2963   -9813.2963    334.28627    334.28627    24458.812    24458.812   -1445.8207   -1445.8207 
Loop time of 69.0415 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.251 ns/day, 19.178 hours/ns, 14.484 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.486     | 68.486     | 68.486     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083982   | 0.083982   | 0.083982   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4301     | 0.4301     | 0.4301     |   0.0 |  0.62
Other   |            | 0.04166    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3700 ave 3700 max 3700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    67955 ave 67955 max 67955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  135910 ave 135910 max 135910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135910
Ave neighs/atom = 67.955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.199998584385, Press = 1.52014588144818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -9726.9198   -9726.9198   -9813.2963   -9813.2963    334.28627    334.28627    24458.812    24458.812   -1445.8207   -1445.8207 
   17000   -9727.1072   -9727.1072   -9813.5186   -9813.5186     334.4208     334.4208    24413.842    24413.842    2954.0058    2954.0058 
Loop time of 70.9578 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.218 ns/day, 19.711 hours/ns, 14.093 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.507     | 70.507     | 70.507     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10426    | 0.10426    | 0.10426    |   0.0 |  0.15
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.31458    | 0.31458    | 0.31458    |   0.0 |  0.44
Other   |            | 0.0317     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3694 ave 3694 max 3694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68007 ave 68007 max 68007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136014 ave 136014 max 136014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136014
Ave neighs/atom = 68.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.144483165568, Press = -7.17397825869575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -9727.1072   -9727.1072   -9813.5186   -9813.5186     334.4208     334.4208    24413.842    24413.842    2954.0058    2954.0058 
   18000   -9736.0304   -9736.0304   -9822.1788   -9822.1788     333.4031     333.4031    24443.272    24443.272   -1080.2451   -1080.2451 
Loop time of 68.0638 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.269 ns/day, 18.907 hours/ns, 14.692 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    | 67.639     | 67.639     | 67.639     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11386    | 0.11386    | 0.11386    |   0.0 |  0.17
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29949    | 0.29949    | 0.29949    |   0.0 |  0.44
Other   |            | 0.01178    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3696 ave 3696 max 3696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68220 ave 68220 max 68220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136440 ave 136440 max 136440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136440
Ave neighs/atom = 68.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.171130952672, Press = -1.32528359886533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -9736.0304   -9736.0304   -9822.1788   -9822.1788     333.4031     333.4031    24443.272    24443.272   -1080.2451   -1080.2451 
   19000   -9733.0022   -9733.0022   -9822.7679   -9822.7679    347.40285    347.40285    24386.802    24386.802    5181.6234    5181.6234 
Loop time of 63.7716 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.355 ns/day, 17.714 hours/ns, 15.681 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.306     | 63.306     | 63.306     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15387    | 0.15387    | 0.15387    |   0.0 |  0.24
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2196     | 0.2196     | 0.2196     |   0.0 |  0.34
Other   |            | 0.09173    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3708 ave 3708 max 3708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    68100 ave 68100 max 68100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  136200 ave 136200 max 136200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136200
Ave neighs/atom = 68.1
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
24446.1122354788

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0