# 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 3.165197603404522*${_u_distance}
variable latticeconst_converted equal 3.165197603404522*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519760340452
Lattice spacing in x,y,z = 3.1651976 3.1651976 3.1651976
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 (31.651976 31.651976 31.651976)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.651976 31.651976 31.651976)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_MasonNguyenManhBecquart_2017_W__MO_268730733493_000
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.4558090515    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.4558090515/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.4558090515/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.4558090515/(1*1*${_u_distance})
variable      V0_metal equal 31710.4558090515/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.4558090515*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.4558090515 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_268730733493_000#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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17734.592   -17734.592   -17800.004   -17800.004       253.15       253.15    31710.456    31710.456    2203.3125    2203.3125 
    1000   -17667.701   -17667.701    -17730.65    -17730.65    243.61986    243.61986    31770.656    31770.656    2559.1692    2559.1692 
Loop time of 10.5024 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.227 ns/day, 2.917 hours/ns, 95.217 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    | 9.9542     | 9.9542     | 9.9542     |   0.0 | 94.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10154    | 0.10154    | 0.10154    |   0.0 |  0.97
Output  | 0.00017969 | 0.00017969 | 0.00017969 |   0.0 |  0.00
Modify  | 0.38069    | 0.38069    | 0.38069    |   0.0 |  3.62
Other   |            | 0.06572    |            |       |  0.63

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17667.701   -17667.701    -17730.65    -17730.65    243.61986    243.61986    31770.656    31770.656    2559.1692    2559.1692 
    2000   -17667.184   -17667.184   -17730.731   -17730.731    245.93446    245.93446     31780.21     31780.21    2303.3461    2303.3461 
Loop time of 10.7023 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.073 ns/day, 2.973 hours/ns, 93.438 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    | 10.157     | 10.157     | 10.157     |   0.0 | 94.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10109    | 0.10109    | 0.10109    |   0.0 |  0.94
Output  | 0.00019492 | 0.00019492 | 0.00019492 |   0.0 |  0.00
Modify  | 0.37872    | 0.37872    | 0.37872    |   0.0 |  3.54
Other   |            | 0.06533    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4058.00 ave        4058 max        4058 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:      126550.0 ave      126550 max      126550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126550
Ave neighs/atom = 63.275000
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17667.184   -17667.184   -17730.731   -17730.731    245.93446    245.93446     31780.21     31780.21    2303.3461    2303.3461 
    3000   -17669.015   -17669.015    -17736.78    -17736.78    262.25599    262.25599    31807.796    31807.796   -714.51032   -714.51032 
Loop time of 10.3253 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.368 ns/day, 2.868 hours/ns, 96.849 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    | 9.8075     | 9.8075     | 9.8075     |   0.0 | 94.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09771    | 0.09771    | 0.09771    |   0.0 |  0.95
Output  | 0.00019513 | 0.00019513 | 0.00019513 |   0.0 |  0.00
Modify  | 0.35725    | 0.35725    | 0.35725    |   0.0 |  3.46
Other   |            | 0.06271    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4063.00 ave        4063 max        4063 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:      126436.0 ave      126436 max      126436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126436
Ave neighs/atom = 63.218000
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17669.015   -17669.015    -17736.78    -17736.78    262.25599    262.25599    31807.796    31807.796   -714.51032   -714.51032 
    4000   -17666.095   -17666.095   -17734.872   -17734.872     266.1731     266.1731    31786.187    31786.187    669.84238    669.84238 
Loop time of 10.0557 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.592 ns/day, 2.793 hours/ns, 99.446 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    | 9.5572     | 9.5572     | 9.5572     |   0.0 | 95.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094726   | 0.094726   | 0.094726   |   0.0 |  0.94
Output  | 0.00018768 | 0.00018768 | 0.00018768 |   0.0 |  0.00
Modify  | 0.3429     | 0.3429     | 0.3429     |   0.0 |  3.41
Other   |            | 0.0606     |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4040.00 ave        4040 max        4040 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:      126670.0 ave      126670 max      126670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126670
Ave neighs/atom = 63.335000
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17666.095   -17666.095   -17734.872   -17734.872     266.1731     266.1731    31786.187    31786.187    669.84238    669.84238 
    5000   -17669.457   -17669.457   -17733.934   -17733.934    249.53281    249.53281    31768.559    31768.559    2222.0643    2222.0643 
Loop time of 10.1515 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.511 ns/day, 2.820 hours/ns, 98.508 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    | 9.6477     | 9.6477     | 9.6477     |   0.0 | 95.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094561   | 0.094561   | 0.094561   |   0.0 |  0.93
Output  | 0.00019218 | 0.00019218 | 0.00019218 |   0.0 |  0.00
Modify  | 0.34709    | 0.34709    | 0.34709    |   0.0 |  3.42
Other   |            | 0.06193    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4041.00 ave        4041 max        4041 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:      126548.0 ave      126548 max      126548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126548
Ave neighs/atom = 63.274000
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 = 250.578742508084, Press = 11.8743560305664
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17669.457   -17669.457   -17733.934   -17733.934    249.53281    249.53281    31768.559    31768.559    2222.0643    2222.0643 
    6000   -17666.611   -17666.611   -17733.596   -17733.596    259.24043    259.24043    31791.149    31791.149    587.52734    587.52734 
Loop time of 10.1768 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.490 ns/day, 2.827 hours/ns, 98.263 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    | 9.6559     | 9.6559     | 9.6559     |   0.0 | 94.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095806   | 0.095806   | 0.095806   |   0.0 |  0.94
Output  | 0.00015302 | 0.00015302 | 0.00015302 |   0.0 |  0.00
Modify  | 0.3634     | 0.3634     | 0.3634     |   0.0 |  3.57
Other   |            | 0.06145    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4041.00 ave        4041 max        4041 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:      126602.0 ave      126602 max      126602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126602
Ave neighs/atom = 63.301000
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 = 252.458275491764, Press = 11.1477053704741
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17666.611   -17666.611   -17733.596   -17733.596    259.24043    259.24043    31791.149    31791.149    587.52734    587.52734 
    7000   -17670.791   -17670.791   -17735.805   -17735.805    251.61113    251.61113    31777.593    31777.593    1683.3329    1683.3329 
Loop time of 10.1614 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.503 ns/day, 2.823 hours/ns, 98.411 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    | 9.6382     | 9.6382     | 9.6382     |   0.0 | 94.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095662   | 0.095662   | 0.095662   |   0.0 |  0.94
Output  | 0.00015396 | 0.00015396 | 0.00015396 |   0.0 |  0.00
Modify  | 0.36562    | 0.36562    | 0.36562    |   0.0 |  3.60
Other   |            | 0.06174    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4041.00 ave        4041 max        4041 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:      126532.0 ave      126532 max      126532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126532
Ave neighs/atom = 63.266000
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 = 252.326955420368, Press = -3.23460060012598
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17670.791   -17670.791   -17735.805   -17735.805    251.61113    251.61113    31777.593    31777.593    1683.3329    1683.3329 
    8000   -17666.688   -17666.688   -17732.111   -17732.111    253.19723    253.19723    31769.561    31769.561    2939.1284    2939.1284 
Loop time of 10.2 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.471 ns/day, 2.833 hours/ns, 98.039 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    | 9.6789     | 9.6789     | 9.6789     |   0.0 | 94.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095072   | 0.095072   | 0.095072   |   0.0 |  0.93
Output  | 0.00015571 | 0.00015571 | 0.00015571 |   0.0 |  0.00
Modify  | 0.36424    | 0.36424    | 0.36424    |   0.0 |  3.57
Other   |            | 0.06168    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      126662.0 ave      126662 max      126662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126662
Ave neighs/atom = 63.331000
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 = 251.954644816046, Press = 13.8605723298227
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17666.688   -17666.688   -17732.111   -17732.111    253.19723    253.19723    31769.561    31769.561    2939.1284    2939.1284 
    9000   -17668.199   -17668.199    -17732.27    -17732.27    247.96028    247.96028     31744.31     31744.31    4813.2246    4813.2246 
Loop time of 10.0523 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.595 ns/day, 2.792 hours/ns, 99.480 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    | 9.5385     | 9.5385     | 9.5385     |   0.0 | 94.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09423    | 0.09423    | 0.09423    |   0.0 |  0.94
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.35809    | 0.35809    | 0.35809    |   0.0 |  3.56
Other   |            | 0.06136    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4039.00 ave        4039 max        4039 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:      126520.0 ave      126520 max      126520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126520
Ave neighs/atom = 63.260000
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 = 252.266233858793, Press = 8.99296650721026
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17668.199   -17668.199    -17732.27    -17732.27    247.96028    247.96028     31744.31     31744.31    4813.2246    4813.2246 
   10000   -17666.718   -17666.718   -17732.106   -17732.106    253.05804    253.05804    31757.766    31757.766    3645.5378    3645.5378 
Loop time of 10.1486 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.513 ns/day, 2.819 hours/ns, 98.536 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    | 9.6281     | 9.6281     | 9.6281     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095381   | 0.095381   | 0.095381   |   0.0 |  0.94
Output  | 0.0001537  | 0.0001537  | 0.0001537  |   0.0 |  0.00
Modify  | 0.36351    | 0.36351    | 0.36351    |   0.0 |  3.58
Other   |            | 0.0615     |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      126570.0 ave      126570 max      126570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126570
Ave neighs/atom = 63.285000
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 = 252.632442292169, Press = 7.46912695604957
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17666.718   -17666.718   -17732.106   -17732.106    253.05804    253.05804    31757.766    31757.766    3645.5378    3645.5378 
   11000   -17670.703   -17670.703   -17734.655   -17734.655    247.50012    247.50012    31767.828    31767.828    2621.1029    2621.1029 
Loop time of 10.5895 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.159 ns/day, 2.942 hours/ns, 94.433 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    | 10.04      | 10.04      | 10.04      |   0.0 | 94.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09904    | 0.09904    | 0.09904    |   0.0 |  0.94
Output  | 0.00024486 | 0.00024486 | 0.00024486 |   0.0 |  0.00
Modify  | 0.38664    | 0.38664    | 0.38664    |   0.0 |  3.65
Other   |            | 0.06337    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4058.00 ave        4058 max        4058 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:      126642.0 ave      126642 max      126642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126642
Ave neighs/atom = 63.321000
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 = 252.586571169111, Press = 1.08359288835105
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17670.703   -17670.703   -17734.655   -17734.655    247.50012    247.50012    31767.828    31767.828    2621.1029    2621.1029 
   12000   -17666.981   -17666.981   -17732.574   -17732.574    253.85239    253.85239    31805.337    31805.337   -629.11098   -629.11098 
Loop time of 9.88721 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.739 ns/day, 2.746 hours/ns, 101.141 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    | 9.3795     | 9.3795     | 9.3795     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092513   | 0.092513   | 0.092513   |   0.0 |  0.94
Output  | 0.00015495 | 0.00015495 | 0.00015495 |   0.0 |  0.00
Modify  | 0.35293    | 0.35293    | 0.35293    |   0.0 |  3.57
Other   |            | 0.06215    |            |       |  0.63

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4059.00 ave        4059 max        4059 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:      126666.0 ave      126666 max      126666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126666
Ave neighs/atom = 63.333000
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 = 252.566543875942, Press = 1.92534087959278
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17666.981   -17666.981   -17732.574   -17732.574    253.85239    253.85239    31805.337    31805.337   -629.11098   -629.11098 
   13000   -17668.573   -17668.573   -17733.651   -17733.651    251.85825    251.85825    31799.521    31799.521   -174.69677   -174.69677 
Loop time of 10.0099 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.631 ns/day, 2.781 hours/ns, 99.901 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    | 9.4974     | 9.4974     | 9.4974     |   0.0 | 94.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093572   | 0.093572   | 0.093572   |   0.0 |  0.93
Output  | 0.00015337 | 0.00015337 | 0.00015337 |   0.0 |  0.00
Modify  | 0.35659    | 0.35659    | 0.35659    |   0.0 |  3.56
Other   |            | 0.06216    |            |       |  0.62

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4061.00 ave        4061 max        4061 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:      126484.0 ave      126484 max      126484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126484
Ave neighs/atom = 63.242000
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 = 252.787324903306, Press = 1.02215263038828
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 = 6.403
  ghost atom cutoff = 6.403
  binsize = 3.2015, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.403
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17668.573   -17668.573   -17733.651   -17733.651    251.85825    251.85825    31799.521    31799.521   -174.69677   -174.69677 
   14000   -17665.334   -17665.334   -17731.738   -17731.738    256.99239    256.99239    31783.495    31783.495    1583.6959    1583.6959 
Loop time of 10.0078 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.633 ns/day, 2.780 hours/ns, 99.922 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    | 9.4914     | 9.4914     | 9.4914     |   0.0 | 94.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094213   | 0.094213   | 0.094213   |   0.0 |  0.94
Output  | 0.00015406 | 0.00015406 | 0.00015406 |   0.0 |  0.00
Modify  | 0.3605     | 0.3605     | 0.3605     |   0.0 |  3.60
Other   |            | 0.06154    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4038.00 ave        4038 max        4038 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:      126524.0 ave      126524 max      126524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126524
Ave neighs/atom = 63.262000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31797.8020368782

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0