# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5670029968023296*${_u_distance}
variable latticeconst_converted equal 3.5670029968023296*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700299680233
Lattice spacing in x,y,z = 3.5670030 3.5670030 3.5670030
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.7996524405    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*1*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.7996524405*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.7996524405 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_427873955970_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58485.575   -58485.575   -58767.999   -58767.999       273.15       273.15      45384.8      45384.8    6646.7559    6646.7559 
    1000   -58176.147   -58176.147   -58474.212   -58474.212    288.27706    288.27706    45613.005    45613.005    3413.2109    3413.2109 
Loop time of 491.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.176 ns/day, 136.586 hours/ns, 2.034 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 490.75     | 490.75     | 490.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13456    | 0.13456    | 0.13456    |   0.0 |  0.03
Output  | 0.00031923 | 0.00031923 | 0.00031923 |   0.0 |  0.00
Modify  | 0.7065     | 0.7065     | 0.7065     |   0.0 |  0.14
Other   |            | 0.1192     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58176.147   -58176.147   -58474.212   -58474.212    288.27706    288.27706    45613.005    45613.005    3413.2109    3413.2109 
    2000   -58205.377   -58205.377   -58489.491   -58489.491    274.78464    274.78464    45616.281    45616.281    1756.7746    1756.7746 
Loop time of 749.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.144 hours/ns, 1.335 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.92     | 747.92     | 747.92     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19912    | 0.19912    | 0.19912    |   0.0 |  0.03
Output  | 0.00026089 | 0.00026089 | 0.00026089 |   0.0 |  0.00
Modify  | 1.0411     | 1.0411     | 1.0411     |   0.0 |  0.14
Other   |            | 0.1585     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58205.377   -58205.377   -58489.491   -58489.491    274.78464    274.78464    45616.281    45616.281    1756.7746    1756.7746 
    3000   -58193.088   -58193.088   -58483.355   -58483.355    280.73546    280.73546    45626.794    45626.794    1452.9911    1452.9911 
Loop time of 831.502 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.973 hours/ns, 1.203 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 829.94     | 829.94     | 829.94     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22118    | 0.22118    | 0.22118    |   0.0 |  0.03
Output  | 0.00040254 | 0.00040254 | 0.00040254 |   0.0 |  0.00
Modify  | 1.1668     | 1.1668     | 1.1668     |   0.0 |  0.14
Other   |            | 0.1788     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191986
Ave neighs/atom = 273.99825
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58193.088   -58193.088   -58483.355   -58483.355    280.73546    280.73546    45626.794    45626.794    1452.9911    1452.9911 
    4000   -58195.795   -58195.795   -58481.883   -58481.883    276.69363    276.69363    45626.023    45626.023    1317.3406    1317.3406 
Loop time of 842.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.151 hours/ns, 1.186 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 841.33     | 841.33     | 841.33     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2192     | 0.2192     | 0.2192     |   0.0 |  0.03
Output  | 0.00028402 | 0.00028402 | 0.00028402 |   0.0 |  0.00
Modify  | 1.2078     | 1.2078     | 1.2078     |   0.0 |  0.14
Other   |            | 0.1851     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58195.795   -58195.795   -58481.883   -58481.883    276.69363    276.69363    45626.023    45626.023    1317.3406    1317.3406 
    5000   -58200.089   -58200.089   -58480.153   -58480.153    270.86843    270.86843    45617.654    45617.654    2222.4198    2222.4198 
Loop time of 498.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.560 hours/ns, 2.005 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 497.83     | 497.83     | 497.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13283    | 0.13283    | 0.13283    |   0.0 |  0.03
Output  | 0.00013922 | 0.00013922 | 0.00013922 |   0.0 |  0.00
Modify  | 0.73483    | 0.73483    | 0.73483    |   0.0 |  0.15
Other   |            | 0.1206     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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 = 272.706715549607, Press = -115.043207667015
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58200.089   -58200.089   -58480.153   -58480.153    270.86843    270.86843    45617.654    45617.654    2222.4198    2222.4198 
    6000   -58191.401   -58191.401   -58484.512   -58484.512    283.48637    283.48637    45608.209    45608.209    3132.7451    3132.7451 
Loop time of 679.383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.127 ns/day, 188.717 hours/ns, 1.472 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 678.05     | 678.05     | 678.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18157    | 0.18157    | 0.18157    |   0.0 |  0.03
Output  | 0.00021251 | 0.00021251 | 0.00021251 |   0.0 |  0.00
Modify  | 0.98487    | 0.98487    | 0.98487    |   0.0 |  0.14
Other   |            | 0.1615     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 272.82413451231, Press = 9.90325007173631
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58191.401   -58191.401   -58484.512   -58484.512    283.48637    283.48637    45608.209    45608.209    3132.7451    3132.7451 
    7000   -58201.488   -58201.488   -58482.398   -58482.398    271.68644    271.68644    45601.441    45601.441    3486.9805    3486.9805 
Loop time of 730.144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.118 ns/day, 202.818 hours/ns, 1.370 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 728.73     | 728.73     | 728.73     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19641    | 0.19641    | 0.19641    |   0.0 |  0.03
Output  | 0.00031445 | 0.00031445 | 0.00031445 |   0.0 |  0.00
Modify  | 1.0508     | 1.0508     | 1.0508     |   0.0 |  0.14
Other   |            | 0.169      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 273.012431789994, Press = 10.3892625249833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58201.488   -58201.488   -58482.398   -58482.398    271.68644    271.68644    45601.441    45601.441    3486.9805    3486.9805 
    8000   -58192.678   -58192.678   -58479.946   -58479.946    277.83451    277.83451    45627.933    45627.933    1292.3714    1292.3714 
Loop time of 869.458 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.099 ns/day, 241.516 hours/ns, 1.150 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 867.77     | 867.77     | 867.77     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22939    | 0.22939    | 0.22939    |   0.0 |  0.03
Output  | 0.00020712 | 0.00020712 | 0.00020712 |   0.0 |  0.00
Modify  | 1.2637     | 1.2637     | 1.2637     |   0.0 |  0.15
Other   |            | 0.1919     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 273.105960629935, Press = -2.7898296834055
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58192.678   -58192.678   -58479.946   -58479.946    277.83451    277.83451    45627.933    45627.933    1292.3714    1292.3714 
    9000   -58198.151   -58198.151   -58482.457   -58482.457    274.97056    274.97056    45632.611    45632.611    648.77348    648.77348 
Loop time of 783.786 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.718 hours/ns, 1.276 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 782.28     | 782.28     | 782.28     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20553    | 0.20553    | 0.20553    |   0.0 |  0.03
Output  | 0.0001153  | 0.0001153  | 0.0001153  |   0.0 |  0.00
Modify  | 1.1262     | 1.1262     | 1.1262     |   0.0 |  0.14
Other   |            | 0.1731     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 273.039386234395, Press = -4.73342361584486
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58198.151   -58198.151   -58482.457   -58482.457    274.97056    274.97056    45632.611    45632.611    648.77348    648.77348 
   10000   -58198.901   -58198.901   -58480.211   -58480.211    272.07283    272.07283    45631.235    45631.235    981.47443    981.47443 
Loop time of 441.306 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.585 hours/ns, 2.266 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 440.42     | 440.42     | 440.42     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11769    | 0.11769    | 0.11769    |   0.0 |  0.03
Output  | 0.00018181 | 0.00018181 | 0.00018181 |   0.0 |  0.00
Modify  | 0.66329    | 0.66329    | 0.66329    |   0.0 |  0.15
Other   |            | 0.1028     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191982
Ave neighs/atom = 273.99775
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 = 273.126489864219, Press = -4.47506655246743
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58198.901   -58198.901   -58480.211   -58480.211    272.07283    272.07283    45631.235    45631.235    981.47443    981.47443 
   11000   -58191.176   -58191.176   -58471.996   -58471.996    271.59869    271.59869    45628.271    45628.271    1542.2933    1542.2933 
Loop time of 443.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.128 hours/ns, 2.256 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 442.38     | 442.38     | 442.38     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11716    | 0.11716    | 0.11716    |   0.0 |  0.03
Output  | 0.00012306 | 0.00012306 | 0.00012306 |   0.0 |  0.00
Modify  | 0.66214    | 0.66214    | 0.66214    |   0.0 |  0.15
Other   |            | 0.1019     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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 = 273.086997406371, Press = -3.09513170778279
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58191.176   -58191.176   -58471.996   -58471.996    271.59869    271.59869    45628.271    45628.271    1542.2933    1542.2933 
   12000   -58199.153   -58199.153   -58483.096   -58483.096    274.61845    274.61845    45612.958    45612.958    2520.1602    2520.1602 
Loop time of 447.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.423 hours/ns, 2.233 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.03     | 447.03     | 447.03     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11928    | 0.11928    | 0.11928    |   0.0 |  0.03
Output  | 0.00012881 | 0.00012881 | 0.00012881 |   0.0 |  0.00
Modify  | 0.66988    | 0.66988    | 0.66988    |   0.0 |  0.15
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 273.204759863679, Press = -1.51948899263684
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58199.153   -58199.153   -58483.096   -58483.096    274.61845    274.61845    45612.958    45612.958    2520.1602    2520.1602 
   13000     -58194.2     -58194.2   -58481.232   -58481.232    277.60612    277.60612    45611.719    45611.719    2817.8719    2817.8719 
Loop time of 451.501 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.191 ns/day, 125.417 hours/ns, 2.215 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 450.61     | 450.61     | 450.61     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12       | 0.12       | 0.12       |   0.0 |  0.03
Output  | 0.00012953 | 0.00012953 | 0.00012953 |   0.0 |  0.00
Modify  | 0.67078    | 0.67078    | 0.67078    |   0.0 |  0.15
Other   |            | 0.104      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.99800
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 = 273.290914134228, Press = -0.392912116430334
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -58194.2     -58194.2   -58481.232   -58481.232    277.60612    277.60612    45611.719    45611.719    2817.8719    2817.8719 
   14000   -58193.349   -58193.349   -58474.749   -58474.749    272.15919    272.15919    45617.017    45617.017    2581.3079    2581.3079 
Loop time of 445.402 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.723 hours/ns, 2.245 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.49     | 444.49     | 444.49     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12376    | 0.12376    | 0.12376    |   0.0 |  0.03
Output  | 0.00013766 | 0.00013766 | 0.00013766 |   0.0 |  0.00
Modify  | 0.67346    | 0.67346    | 0.67346    |   0.0 |  0.15
Other   |            | 0.1107     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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
45641.979566652

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0