# 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 = 0.003 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 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_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   -17729.425   -17729.425   -17800.004   -17800.004       273.15       273.15    31710.456    31710.456    2377.3825    2377.3825 
    1000   -17657.077   -17657.077   -17724.367   -17724.367    260.42209    260.42209    31834.687    31834.687   -2373.5907   -2373.5907 
Loop time of 10.6208 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.135 ns/day, 2.950 hours/ns, 94.155 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.066     | 10.066     | 10.066     |   0.0 | 94.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10451    | 0.10451    | 0.10451    |   0.0 |  0.98
Output  | 0.00020298 | 0.00020298 | 0.00020298 |   0.0 |  0.00
Modify  | 0.3848     | 0.3848     | 0.3848     |   0.0 |  3.62
Other   |            | 0.06512    |            |       |  0.61

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   -17657.077   -17657.077   -17724.367   -17724.367    260.42209    260.42209    31834.687    31834.687   -2373.5907   -2373.5907 
    2000   -17656.642   -17656.642   -17724.673   -17724.673    263.28697    263.28697    31770.638    31770.638     4077.099     4077.099 
Loop time of 10.6666 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.100 ns/day, 2.963 hours/ns, 93.751 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    | 10.121     | 10.121     | 10.121     |   0.0 | 94.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10318    | 0.10318    | 0.10318    |   0.0 |  0.97
Output  | 0.00019535 | 0.00019535 | 0.00019535 |   0.0 |  0.00
Modify  | 0.37679    | 0.37679    | 0.37679    |   0.0 |  3.53
Other   |            | 0.06494    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4052.00 ave        4052 max        4052 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:      126228.0 ave      126228 max      126228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126228
Ave neighs/atom = 63.114000
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   -17656.642   -17656.642   -17724.673   -17724.673    263.28697    263.28697    31770.638    31770.638     4077.099     4077.099 
    3000   -17658.436   -17658.436   -17731.722   -17731.722    283.62608    283.62608    31842.008    31842.008   -2892.9061   -2892.9061 
Loop time of 10.3511 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.347 ns/day, 2.875 hours/ns, 96.608 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    | 9.8403     | 9.8403     | 9.8403     |   0.0 | 95.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098476   | 0.098476   | 0.098476   |   0.0 |  0.95
Output  | 0.00019078 | 0.00019078 | 0.00019078 |   0.0 |  0.00
Modify  | 0.35132    | 0.35132    | 0.35132    |   0.0 |  3.39
Other   |            | 0.06081    |            |       |  0.59

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4056.00 ave        4056 max        4056 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:      126338.0 ave      126338 max      126338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126338
Ave neighs/atom = 63.169000
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   -17658.436   -17658.436   -17731.722   -17731.722    283.62608    283.62608    31842.008    31842.008   -2892.9061   -2892.9061 
    4000   -17655.379   -17655.379   -17729.315   -17729.315    286.13807    286.13807    31757.487    31757.487    3973.7743    3973.7743 
Loop time of 10.314 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.377 ns/day, 2.865 hours/ns, 96.956 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    | 9.7972     | 9.7972     | 9.7972     |   0.0 | 94.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097772   | 0.097772   | 0.097772   |   0.0 |  0.95
Output  | 0.00019281 | 0.00019281 | 0.00019281 |   0.0 |  0.00
Modify  | 0.35569    | 0.35569    | 0.35569    |   0.0 |  3.45
Other   |            | 0.06311    |            |       |  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:      126512.0 ave      126512 max      126512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126512
Ave neighs/atom = 63.256000
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 
    4000   -17655.379   -17655.379   -17729.315   -17729.315    286.13807    286.13807    31757.487    31757.487    3973.7743    3973.7743 
    5000   -17658.783   -17658.783   -17728.423   -17728.423    269.51625    269.51625    31802.947    31802.947    74.191011    74.191011 
Loop time of 10.1767 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    | 9.6674     | 9.6674     | 9.6674     |   0.0 | 95.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097182   | 0.097182   | 0.097182   |   0.0 |  0.95
Output  | 0.00015178 | 0.00015178 | 0.00015178 |   0.0 |  0.00
Modify  | 0.35042    | 0.35042    | 0.35042    |   0.0 |  3.44
Other   |            | 0.06156    |            |       |  0.60

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:      126444.0 ave      126444 max      126444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126444
Ave neighs/atom = 63.222000
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 = 272.064297811107, Press = 12.5588787521685
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 
    5000   -17658.783   -17658.783   -17728.423   -17728.423    269.51625    269.51625    31802.947    31802.947    74.191011    74.191011 
    6000   -17655.867   -17655.867   -17726.145   -17726.145    271.98186    271.98186    31803.103    31803.103    342.89362    342.89362 
Loop time of 10.4111 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.299 ns/day, 2.892 hours/ns, 96.051 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    | 9.8825     | 9.8825     | 9.8825     |   0.0 | 94.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098158   | 0.098158   | 0.098158   |   0.0 |  0.94
Output  | 0.00015656 | 0.00015656 | 0.00015656 |   0.0 |  0.00
Modify  | 0.36889    | 0.36889    | 0.36889    |   0.0 |  3.54
Other   |            | 0.06142    |            |       |  0.59

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4031.00 ave        4031 max        4031 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:      126394.0 ave      126394 max      126394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126394
Ave neighs/atom = 63.197000
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 = 272.097822653451, Press = 57.3372409664694
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 
    6000   -17655.867   -17655.867   -17726.145   -17726.145    271.98186    271.98186    31803.103    31803.103    342.89362    342.89362 
    7000   -17656.966   -17656.966    -17728.49    -17728.49     276.8058     276.8058    31818.718    31818.718   -1024.0402   -1024.0402 
Loop time of 10.0845 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.568 ns/day, 2.801 hours/ns, 99.162 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    | 9.5668     | 9.5668     | 9.5668     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095649   | 0.095649   | 0.095649   |   0.0 |  0.95
Output  | 0.00015424 | 0.00015424 | 0.00015424 |   0.0 |  0.00
Modify  | 0.36057    | 0.36057    | 0.36057    |   0.0 |  3.58
Other   |            | 0.06128    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4029.00 ave        4029 max        4029 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:      126342.0 ave      126342 max      126342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126342
Ave neighs/atom = 63.171000
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 = 273.131003687084, Press = 15.4738927062192
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   -17656.966   -17656.966    -17728.49    -17728.49     276.8058     276.8058    31818.718    31818.718   -1024.0402   -1024.0402 
    8000   -17660.353   -17660.353   -17729.024   -17729.024    265.76324    265.76324    31765.721    31765.721    3660.0536    3660.0536 
Loop time of 10.122 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.536 ns/day, 2.812 hours/ns, 98.795 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    | 9.6031     | 9.6031     | 9.6031     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095687   | 0.095687   | 0.095687   |   0.0 |  0.95
Output  | 0.00015422 | 0.00015422 | 0.00015422 |   0.0 |  0.00
Modify  | 0.36171    | 0.36171    | 0.36171    |   0.0 |  3.57
Other   |            | 0.06135    |            |       |  0.61

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4010.00 ave        4010 max        4010 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:      126334.0 ave      126334 max      126334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126334
Ave neighs/atom = 63.167000
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 = 272.510159783029, Press = 31.3377582287263
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   -17660.353   -17660.353   -17729.024   -17729.024    265.76324    265.76324    31765.721    31765.721    3660.0536    3660.0536 
    9000   -17658.082   -17658.082   -17726.672   -17726.672    265.44927    265.44927    31788.347    31788.347    1792.9262    1792.9262 
Loop time of 10.3447 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.352 ns/day, 2.874 hours/ns, 96.668 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    | 9.8162     | 9.8162     | 9.8162     |   0.0 | 94.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096926   | 0.096926   | 0.096926   |   0.0 |  0.94
Output  | 0.00015681 | 0.00015681 | 0.00015681 |   0.0 |  0.00
Modify  | 0.36953    | 0.36953    | 0.36953    |   0.0 |  3.57
Other   |            | 0.06197    |            |       |  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:      126440.0 ave      126440 max      126440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126440
Ave neighs/atom = 63.220000
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 = 272.59621296065, Press = 9.12785148214071
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   -17658.082   -17658.082   -17726.672   -17726.672    265.44927    265.44927    31788.347    31788.347    1792.9262    1792.9262 
   10000   -17654.427   -17654.427   -17725.952   -17725.952    276.80748    276.80748    31812.061    31812.061    202.26542    202.26542 
Loop time of 10.2393 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.438 ns/day, 2.844 hours/ns, 97.663 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    | 9.7116     | 9.7116     | 9.7116     |   0.0 | 94.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09707    | 0.09707    | 0.09707    |   0.0 |  0.95
Output  | 0.00015    | 0.00015    | 0.00015    |   0.0 |  0.00
Modify  | 0.36902    | 0.36902    | 0.36902    |   0.0 |  3.60
Other   |            | 0.06143    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4009.00 ave        4009 max        4009 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:      126384.0 ave      126384 max      126384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126384
Ave neighs/atom = 63.192000
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 = 272.900700707003, Press = 3.4800959947265
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 
   10000   -17654.427   -17654.427   -17725.952   -17725.952    276.80748    276.80748    31812.061    31812.061    202.26542    202.26542 
   11000   -17658.011   -17658.011   -17730.128   -17730.128    279.10122    279.10122     31821.94     31821.94   -1512.9831   -1512.9831 
Loop time of 10.4709 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.251 ns/day, 2.909 hours/ns, 95.503 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    | 9.9301     | 9.9301     | 9.9301     |   0.0 | 94.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098732   | 0.098732   | 0.098732   |   0.0 |  0.94
Output  | 0.0001556  | 0.0001556  | 0.0001556  |   0.0 |  0.00
Modify  | 0.3795     | 0.3795     | 0.3795     |   0.0 |  3.62
Other   |            | 0.06237    |            |       |  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:      126306.0 ave      126306 max      126306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126306
Ave neighs/atom = 63.153000
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 = 273.263868553916, Press = 6.19327297762278
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 
   11000   -17658.011   -17658.011   -17730.128   -17730.128    279.10122    279.10122     31821.94     31821.94   -1512.9831   -1512.9831 
   12000   -17655.089   -17655.089   -17725.691   -17725.691    273.23731    273.23731    31754.767    31754.767     4808.677     4808.677 
Loop time of 9.92184 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.708 ns/day, 2.756 hours/ns, 100.788 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    | 9.4126     | 9.4126     | 9.4126     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094118   | 0.094118   | 0.094118   |   0.0 |  0.95
Output  | 0.00015769 | 0.00015769 | 0.00015769 |   0.0 |  0.00
Modify  | 0.35345    | 0.35345    | 0.35345    |   0.0 |  3.56
Other   |            | 0.06148    |            |       |  0.62

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      126390.0 ave      126390 max      126390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126390
Ave neighs/atom = 63.195000
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 = 273.405232770555, Press = 14.9075365926709
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 
   12000   -17655.089   -17655.089   -17725.691   -17725.691    273.23731    273.23731    31754.767    31754.767     4808.677     4808.677 
   13000   -17657.245   -17657.245   -17726.565   -17726.565     268.2738     268.2738    31819.711    31819.711   -684.97262   -684.97262 
Loop time of 10.5544 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.186 ns/day, 2.932 hours/ns, 94.747 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    | 10.009     | 10.009     | 10.009     |   0.0 | 94.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099596   | 0.099596   | 0.099596   |   0.0 |  0.94
Output  | 0.00015773 | 0.00015773 | 0.00015773 |   0.0 |  0.00
Modify  | 0.38262    | 0.38262    | 0.38262    |   0.0 |  3.63
Other   |            | 0.06286    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4034.00 ave        4034 max        4034 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:      126458.0 ave      126458 max      126458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126458
Ave neighs/atom = 63.229000
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 = 273.215112502185, Press = 4.81840216082156
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   -17657.245   -17657.245   -17726.565   -17726.565     268.2738     268.2738    31819.711    31819.711   -684.97262   -684.97262 
   14000   -17655.738   -17655.738   -17727.788   -17727.788      278.839      278.839    31811.312    31811.312   -653.98645   -653.98645 
Loop time of 10.2428 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.435 ns/day, 2.845 hours/ns, 97.630 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    | 9.7167     | 9.7167     | 9.7167     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096197   | 0.096197   | 0.096197   |   0.0 |  0.94
Output  | 0.00015536 | 0.00015536 | 0.00015536 |   0.0 |  0.00
Modify  | 0.36827    | 0.36827    | 0.36827    |   0.0 |  3.60
Other   |            | 0.06142    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4017.00 ave        4017 max        4017 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:      126310.0 ave      126310 max      126310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126310
Ave neighs/atom = 63.155000
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 = 272.981206084183, Press = 8.16504188128882
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 
   14000   -17655.738   -17655.738   -17727.788   -17727.788      278.839      278.839    31811.312    31811.312   -653.98645   -653.98645 
   15000   -17658.315   -17658.315   -17729.063   -17729.063    273.80227    273.80227     31801.89     31801.89    482.43022    482.43022 
Loop time of 10.2578 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.423 ns/day, 2.849 hours/ns, 97.487 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    | 9.7309     | 9.7309     | 9.7309     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096636   | 0.096636   | 0.096636   |   0.0 |  0.94
Output  | 0.00016085 | 0.00016085 | 0.00016085 |   0.0 |  0.00
Modify  | 0.36839    | 0.36839    | 0.36839    |   0.0 |  3.59
Other   |            | 0.06169    |            |       |  0.60

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4028.00 ave        4028 max        4028 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:      126350.0 ave      126350 max      126350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126350
Ave neighs/atom = 63.175000
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 = 272.898986825192, Press = 2.63115980761114
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 
   15000   -17658.315   -17658.315   -17729.063   -17729.063    273.80227    273.80227     31801.89     31801.89    482.43022    482.43022 
   16000   -17655.586   -17655.586   -17728.055   -17728.055    280.46143    280.46143    31815.934    31815.934   -1374.4913   -1374.4913 
Loop time of 9.94571 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.687 ns/day, 2.763 hours/ns, 100.546 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    | 9.4346     | 9.4346     | 9.4346     |   0.0 | 94.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094824   | 0.094824   | 0.094824   |   0.0 |  0.95
Output  | 0.00015633 | 0.00015633 | 0.00015633 |   0.0 |  0.00
Modify  | 0.35457    | 0.35457    | 0.35457    |   0.0 |  3.57
Other   |            | 0.06157    |            |       |  0.62

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:      126364.0 ave      126364 max      126364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126364
Ave neighs/atom = 63.182000
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 = 272.896762347046, Press = 3.58006221283985
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 
   16000   -17655.586   -17655.586   -17728.055   -17728.055    280.46143    280.46143    31815.934    31815.934   -1374.4913   -1374.4913 
   17000   -17657.912   -17657.912   -17726.237   -17726.237    264.42751    264.42751    31798.775    31798.775    313.19163    313.19163 
Loop time of 10.7061 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.070 ns/day, 2.974 hours/ns, 93.404 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    | 10.157     | 10.157     | 10.157     |   0.0 | 94.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10053    | 0.10053    | 0.10053    |   0.0 |  0.94
Output  | 0.00019874 | 0.00019874 | 0.00019874 |   0.0 |  0.00
Modify  | 0.38566    | 0.38566    | 0.38566    |   0.0 |  3.60
Other   |            | 0.06266    |            |       |  0.59

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:      126330.0 ave      126330 max      126330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126330
Ave neighs/atom = 63.165000
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 = 272.940158793765, Press = 7.25049461799379
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 
   17000   -17657.912   -17657.912   -17726.237   -17726.237    264.42751    264.42751    31798.775    31798.775    313.19163    313.19163 
   18000   -17654.724   -17654.724    -17724.87    -17724.87    271.47266    271.47266    31783.369    31783.369    2205.8638    2205.8638 
Loop time of 11.2557 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.676 ns/day, 3.127 hours/ns, 88.844 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    | 10.669     | 10.669     | 10.669     |   0.0 | 94.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10555    | 0.10555    | 0.10555    |   0.0 |  0.94
Output  | 0.00019721 | 0.00019721 | 0.00019721 |   0.0 |  0.00
Modify  | 0.41683    | 0.41683    | 0.41683    |   0.0 |  3.70
Other   |            | 0.06421    |            |       |  0.57

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4015.00 ave        4015 max        4015 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:      126276.0 ave      126276 max      126276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126276
Ave neighs/atom = 63.138000
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
31806.8802883404

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0