# 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 3.159998923540115*${_u_distance}
variable latticeconst_converted equal 3.159998923540115*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15999892354011
Lattice spacing in x,y,z = 3.1599989 3.1599989 3.1599989
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 (31.599989 31.599989 31.599989)
  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 (31.599989 31.599989 31.599989)
  create_atoms CPU = 0.001 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_Olsson_2009_W__MO_670013535154_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 31554.4637527174    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*1*${_u_distance})
variable      V0_metal equal 31554.4637527174/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31554.4637527174*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31554.4637527174 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_670013535154_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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17734.598   -17734.598    -17800.01    -17800.01       253.15       253.15    31554.464    31554.464     2214.216     2214.216 
    1000   -17666.411   -17666.411   -17734.327   -17734.327    262.84032    262.84032    31737.136    31737.136    37.888599    37.888599 
Loop time of 5.71897 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.108 ns/day, 1.589 hours/ns, 174.857 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    | 5.5048     | 5.5048     | 5.5048     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036034   | 0.036034   | 0.036034   |   0.0 |  0.63
Output  | 0.00016519 | 0.00016519 | 0.00016519 |   0.0 |  0.00
Modify  | 0.15462    | 0.15462    | 0.15462    |   0.0 |  2.70
Other   |            | 0.02337    |            |       |  0.41

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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17666.411   -17666.411   -17734.327   -17734.327    262.84032    262.84032    31737.136    31737.136    37.888599    37.888599 
    2000   -17666.919   -17666.919   -17732.715   -17732.715    254.63839    254.63839    31773.161    31773.161   -3405.4076   -3405.4076 
Loop time of 6.10075 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.162 ns/day, 1.695 hours/ns, 163.914 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    | 5.8738     | 5.8738     | 5.8738     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038585   | 0.038585   | 0.038585   |   0.0 |  0.63
Output  | 0.00014359 | 0.00014359 | 0.00014359 |   0.0 |  0.00
Modify  | 0.16029    | 0.16029    | 0.16029    |   0.0 |  2.63
Other   |            | 0.02796    |            |       |  0.46

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:      128090.0 ave      128090 max      128090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128090
Ave neighs/atom = 64.045000
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17666.919   -17666.919   -17732.715   -17732.715    254.63839    254.63839    31773.161    31773.161   -3405.4076   -3405.4076 
    3000   -17669.204   -17669.204   -17731.024   -17731.024    239.25044    239.25044    31728.724    31728.724    1111.7947    1111.7947 
Loop time of 6.1936 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.950 ns/day, 1.720 hours/ns, 161.457 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    | 5.9577     | 5.9577     | 5.9577     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040171   | 0.040171   | 0.040171   |   0.0 |  0.65
Output  | 7.9564e-05 | 7.9564e-05 | 7.9564e-05 |   0.0 |  0.00
Modify  | 0.16522    | 0.16522    | 0.16522    |   0.0 |  2.67
Other   |            | 0.03044    |            |       |  0.49

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:      128096.0 ave      128096 max      128096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128096
Ave neighs/atom = 64.048000
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
    3000   -17669.204   -17669.204   -17731.024   -17731.024    239.25044    239.25044    31728.724    31728.724    1111.7947    1111.7947 
    4000   -17665.496   -17665.496   -17734.397   -17734.397    266.65406    266.65406     31769.46     31769.46   -3252.3937   -3252.3937 
Loop time of 5.96256 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.490 ns/day, 1.656 hours/ns, 167.713 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    | 5.7504     | 5.7504     | 5.7504     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036133   | 0.036133   | 0.036133   |   0.0 |  0.61
Output  | 0.00012793 | 0.00012793 | 0.00012793 |   0.0 |  0.00
Modify  | 0.15127    | 0.15127    | 0.15127    |   0.0 |  2.54
Other   |            | 0.02465    |            |       |  0.41

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:      128164.0 ave      128164 max      128164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128164
Ave neighs/atom = 64.082000
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17665.496   -17665.496   -17734.397   -17734.397    266.65406    266.65406     31769.46     31769.46   -3252.3937   -3252.3937 
    5000   -17668.259   -17668.259   -17733.836   -17733.836      253.789      253.789    31709.745    31709.745    2435.8858    2435.8858 
Loop time of 5.97257 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.466 ns/day, 1.659 hours/ns, 167.432 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    | 5.7661     | 5.7661     | 5.7661     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034973   | 0.034973   | 0.034973   |   0.0 |  0.59
Output  | 6.0299e-05 | 6.0299e-05 | 6.0299e-05 |   0.0 |  0.00
Modify  | 0.14952    | 0.14952    | 0.14952    |   0.0 |  2.50
Other   |            | 0.02189    |            |       |  0.37

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:      128092.0 ave      128092 max      128092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128092
Ave neighs/atom = 64.046000
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 = 249.67837195006, Press = 117.328950330229
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17668.259   -17668.259   -17733.836   -17733.836      253.789      253.789    31709.745    31709.745    2435.8858    2435.8858 
    6000   -17666.599   -17666.599   -17733.228   -17733.228    257.86372    257.86372        31765        31765   -2657.2279   -2657.2279 
Loop time of 5.84188 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.790 ns/day, 1.623 hours/ns, 171.178 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    | 5.6392     | 5.6392     | 5.6392     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03392    | 0.03392    | 0.03392    |   0.0 |  0.58
Output  | 8.8752e-05 | 8.8752e-05 | 8.8752e-05 |   0.0 |  0.00
Modify  | 0.1479     | 0.1479     | 0.1479     |   0.0 |  2.53
Other   |            | 0.02076    |            |       |  0.36

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:      128088.0 ave      128088 max      128088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128088
Ave neighs/atom = 64.044000
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 = 252.022058170888, Press = 43.1144886751882
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17666.599   -17666.599   -17733.228   -17733.228    257.86372    257.86372        31765        31765   -2657.2279   -2657.2279 
    7000   -17670.558   -17670.558   -17736.472   -17736.472    255.09445    255.09445    31708.239    31708.239    2131.0322    2131.0322 
Loop time of 5.83585 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.805 ns/day, 1.621 hours/ns, 171.355 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    | 5.6329     | 5.6329     | 5.6329     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03377    | 0.03377    | 0.03377    |   0.0 |  0.58
Output  | 6.5656e-05 | 6.5656e-05 | 6.5656e-05 |   0.0 |  0.00
Modify  | 0.14885    | 0.14885    | 0.14885    |   0.0 |  2.55
Other   |            | 0.02026    |            |       |  0.35

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:      128140.0 ave      128140 max      128140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128140
Ave neighs/atom = 64.070000
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 = 251.998673621926, Press = 32.5307114894643
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
    7000   -17670.558   -17670.558   -17736.472   -17736.472    255.09445    255.09445    31708.239    31708.239    2131.0322    2131.0322 
    8000   -17667.355   -17667.355   -17733.611   -17733.611      256.416      256.416    31756.345    31756.345   -1678.3962   -1678.3962 
Loop time of 5.62996 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.346 ns/day, 1.564 hours/ns, 177.621 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    | 5.4382     | 5.4382     | 5.4382     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032601   | 0.032601   | 0.032601   |   0.0 |  0.58
Output  | 6.0158e-05 | 6.0158e-05 | 6.0158e-05 |   0.0 |  0.00
Modify  | 0.14015    | 0.14015    | 0.14015    |   0.0 |  2.49
Other   |            | 0.01896    |            |       |  0.34

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:      128094.0 ave      128094 max      128094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128094
Ave neighs/atom = 64.047000
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 = 251.676206727935, Press = 24.5198124027626
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
    8000   -17667.355   -17667.355   -17733.611   -17733.611      256.416      256.416    31756.345    31756.345   -1678.3962   -1678.3962 
    9000   -17666.122   -17666.122   -17733.307   -17733.307     260.0108     260.0108    31720.572    31720.572    1768.0816    1768.0816 
Loop time of 5.62759 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.353 ns/day, 1.563 hours/ns, 177.696 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    | 5.4375     | 5.4375     | 5.4375     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032198   | 0.032198   | 0.032198   |   0.0 |  0.57
Output  | 8.177e-05  | 8.177e-05  | 8.177e-05  |   0.0 |  0.00
Modify  | 0.13914    | 0.13914    | 0.13914    |   0.0 |  2.47
Other   |            | 0.01871    |            |       |  0.33

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:      128080.0 ave      128080 max      128080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128080
Ave neighs/atom = 64.040000
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 = 252.178358169001, Press = 9.46049683201077
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
    9000   -17666.122   -17666.122   -17733.307   -17733.307     260.0108     260.0108    31720.572    31720.572    1768.0816    1768.0816 
   10000   -17666.472   -17666.472   -17733.787   -17733.787    260.51293    260.51293    31760.669    31760.669   -2444.0902   -2444.0902 
Loop time of 5.64956 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.293 ns/day, 1.569 hours/ns, 177.005 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    | 5.4588     | 5.4588     | 5.4588     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032331   | 0.032331   | 0.032331   |   0.0 |  0.57
Output  | 5.3652e-05 | 5.3652e-05 | 5.3652e-05 |   0.0 |  0.00
Modify  | 0.13969    | 0.13969    | 0.13969    |   0.0 |  2.47
Other   |            | 0.01866    |            |       |  0.33

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:      128112.0 ave      128112 max      128112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128112
Ave neighs/atom = 64.056000
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 = 252.075470803845, Press = 8.12113033751984
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17666.472   -17666.472   -17733.787   -17733.787    260.51293    260.51293    31760.669    31760.669   -2444.0902   -2444.0902 
   11000   -17669.137   -17669.137   -17731.914   -17731.914    242.95391    242.95391    31741.683    31741.683   -224.38628   -224.38628 
Loop time of 5.61542 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.386 ns/day, 1.560 hours/ns, 178.081 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    | 5.4252     | 5.4252     | 5.4252     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032206   | 0.032206   | 0.032206   |   0.0 |  0.57
Output  | 5.132e-05  | 5.132e-05  | 5.132e-05  |   0.0 |  0.00
Modify  | 0.1394     | 0.1394     | 0.1394     |   0.0 |  2.48
Other   |            | 0.0186     |            |       |  0.33

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:      128108.0 ave      128108 max      128108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128108
Ave neighs/atom = 64.054000
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 = 252.308295579457, Press = 2.74581630571682
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17669.137   -17669.137   -17731.914   -17731.914    242.95391    242.95391    31741.683    31741.683   -224.38628   -224.38628 
   12000   -17669.395   -17669.395   -17735.186   -17735.186    254.61829    254.61829    31764.869    31764.869   -3113.4145   -3113.4145 
Loop time of 5.59468 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.443 ns/day, 1.554 hours/ns, 178.741 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    | 5.4063     | 5.4063     | 5.4063     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031958   | 0.031958   | 0.031958   |   0.0 |  0.57
Output  | 5.6303e-05 | 5.6303e-05 | 5.6303e-05 |   0.0 |  0.00
Modify  | 0.13813    | 0.13813    | 0.13813    |   0.0 |  2.47
Other   |            | 0.01822    |            |       |  0.33

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:      128106.0 ave      128106 max      128106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128106
Ave neighs/atom = 64.053000
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 = 252.421264258985, Press = -0.0973260165857071
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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   -17669.395   -17669.395   -17735.186   -17735.186    254.61829    254.61829    31764.869    31764.869   -3113.4145   -3113.4145 
   13000   -17665.653   -17665.653   -17729.097   -17729.097     245.5339     245.5339    31753.277    31753.277    -607.9048    -607.9048 
Loop time of 5.59093 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.454 ns/day, 1.553 hours/ns, 178.861 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    | 5.4027     | 5.4027     | 5.4027     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031893   | 0.031893   | 0.031893   |   0.0 |  0.57
Output  | 5.4851e-05 | 5.4851e-05 | 5.4851e-05 |   0.0 |  0.00
Modify  | 0.13809    | 0.13809    | 0.13809    |   0.0 |  2.47
Other   |            | 0.01823    |            |       |  0.33

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:      128076.0 ave      128076 max      128076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128076
Ave neighs/atom = 64.038000
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 = 252.250581669813, Press = -0.0084756673597747
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   13000   -17665.653   -17665.653   -17729.097   -17729.097     245.5339     245.5339    31753.277    31753.277    -607.9048    -607.9048 
   14000   -17667.992   -17667.992   -17733.328   -17733.328    252.85811    252.85811    31723.685    31723.685    1165.5621    1165.5621 
Loop time of 5.59857 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.433 ns/day, 1.555 hours/ns, 178.617 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    | 5.4104     | 5.4104     | 5.4104     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031868   | 0.031868   | 0.031868   |   0.0 |  0.57
Output  | 5.5054e-05 | 5.5054e-05 | 5.5054e-05 |   0.0 |  0.00
Modify  | 0.13804    | 0.13804    | 0.13804    |   0.0 |  2.47
Other   |            | 0.01821    |            |       |  0.33

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:      128156.0 ave      128156 max      128156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128156
Ave neighs/atom = 64.078000
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 = 252.586080531923, Press = 3.93882056414356
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   14000   -17667.992   -17667.992   -17733.328   -17733.328    252.85811    252.85811    31723.685    31723.685    1165.5621    1165.5621 
   15000   -17668.757   -17668.757   -17733.868   -17733.868    251.98673    251.98673    31741.264    31741.264     -712.781     -712.781 
Loop time of 5.59904 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.431 ns/day, 1.555 hours/ns, 178.602 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    | 5.4106     | 5.4106     | 5.4106     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031985   | 0.031985   | 0.031985   |   0.0 |  0.57
Output  | 0.00010478 | 0.00010478 | 0.00010478 |   0.0 |  0.00
Modify  | 0.1381     | 0.1381     | 0.1381     |   0.0 |  2.47
Other   |            | 0.01823    |            |       |  0.33

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:      128110.0 ave      128110 max      128110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128110
Ave neighs/atom = 64.055000
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 = 252.695020778606, Press = 2.68523023002107
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   15000   -17668.757   -17668.757   -17733.868   -17733.868    251.98673    251.98673    31741.264    31741.264     -712.781     -712.781 
   16000   -17666.749   -17666.749   -17732.547   -17732.547    254.64684    254.64684    31761.103    31761.103   -2145.1526   -2145.1526 
Loop time of 5.57321 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.503 ns/day, 1.548 hours/ns, 179.430 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    | 5.385      | 5.385      | 5.385      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032028   | 0.032028   | 0.032028   |   0.0 |  0.57
Output  | 5.5899e-05 | 5.5899e-05 | 5.5899e-05 |   0.0 |  0.00
Modify  | 0.138      | 0.138      | 0.138      |   0.0 |  2.48
Other   |            | 0.01818    |            |       |  0.33

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:      128104.0 ave      128104 max      128104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128104
Ave neighs/atom = 64.052000
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 = 252.703831611743, Press = 3.42012227620668
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   16000   -17666.749   -17666.749   -17732.547   -17732.547    254.64684    254.64684    31761.103    31761.103   -2145.1526   -2145.1526 
   17000   -17664.818   -17664.818   -17733.118   -17733.118     264.3276     264.3276    31746.017    31746.017    -639.3425    -639.3425 
Loop time of 5.5784 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.488 ns/day, 1.550 hours/ns, 179.263 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    | 5.3901     | 5.3901     | 5.3901     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031997   | 0.031997   | 0.031997   |   0.0 |  0.57
Output  | 5.6252e-05 | 5.6252e-05 | 5.6252e-05 |   0.0 |  0.00
Modify  | 0.13802    | 0.13802    | 0.13802    |   0.0 |  2.47
Other   |            | 0.01827    |            |       |  0.33

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:      128112.0 ave      128112 max      128112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128112
Ave neighs/atom = 64.056000
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 = 252.745047790481, Press = 0.892432149263628
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   17000   -17664.818   -17664.818   -17733.118   -17733.118     264.3276     264.3276    31746.017    31746.017    -639.3425    -639.3425 
   18000   -17668.141   -17668.141   -17731.005   -17731.005    243.29114    243.29114    31730.552    31730.552    1036.6003    1036.6003 
Loop time of 5.59078 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.454 ns/day, 1.553 hours/ns, 178.866 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    | 5.4028     | 5.4028     | 5.4028     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031877   | 0.031877   | 0.031877   |   0.0 |  0.57
Output  | 5.6271e-05 | 5.6271e-05 | 5.6271e-05 |   0.0 |  0.00
Modify  | 0.13789    | 0.13789    | 0.13789    |   0.0 |  2.47
Other   |            | 0.0182     |            |       |  0.33

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:      128134.0 ave      128134 max      128134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128134
Ave neighs/atom = 64.067000
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 = 252.840918769535, Press = -2.34680781634074
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   18000   -17668.141   -17668.141   -17731.005   -17731.005    243.29114    243.29114    31730.552    31730.552    1036.6003    1036.6003 
   19000   -17667.274   -17667.274   -17732.805   -17732.805    253.61024    253.61024    31735.014    31735.014    335.16759    335.16759 
Loop time of 5.58144 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.480 ns/day, 1.550 hours/ns, 179.165 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    | 5.3937     | 5.3937     | 5.3937     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031873   | 0.031873   | 0.031873   |   0.0 |  0.57
Output  | 5.5673e-05 | 5.5673e-05 | 5.5673e-05 |   0.0 |  0.00
Modify  | 0.13771    | 0.13771    | 0.13771    |   0.0 |  2.47
Other   |            | 0.01814    |            |       |  0.32

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:      128158.0 ave      128158 max      128158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128158
Ave neighs/atom = 64.079000
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 = 252.891438606941, Press = 0.832300417707483
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   19000   -17667.274   -17667.274   -17732.805   -17732.805    253.61024    253.61024    31735.014    31735.014    335.16759    335.16759 
   20000   -17668.915   -17668.915    -17733.51    -17733.51    249.99012    249.99012    31749.373    31749.373   -1230.0784   -1230.0784 
Loop time of 5.58606 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.467 ns/day, 1.552 hours/ns, 179.017 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    | 5.3981     | 5.3981     | 5.3981     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031928   | 0.031928   | 0.031928   |   0.0 |  0.57
Output  | 5.7164e-05 | 5.7164e-05 | 5.7164e-05 |   0.0 |  0.00
Modify  | 0.13782    | 0.13782    | 0.13782    |   0.0 |  2.47
Other   |            | 0.01814    |            |       |  0.32

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:      128096.0 ave      128096 max      128096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128096
Ave neighs/atom = 64.048000
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 = 252.730970757982, Press = 1.04391444904903
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   20000   -17668.915   -17668.915    -17733.51    -17733.51    249.99012    249.99012    31749.373    31749.373   -1230.0784   -1230.0784 
   21000   -17669.185   -17669.185   -17734.422   -17734.422    252.47421    252.47421    31770.927    31770.927   -3461.0489   -3461.0489 
Loop time of 5.57182 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.507 ns/day, 1.548 hours/ns, 179.475 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    | 5.3839     | 5.3839     | 5.3839     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03198    | 0.03198    | 0.03198    |   0.0 |  0.57
Output  | 6.282e-05  | 6.282e-05  | 6.282e-05  |   0.0 |  0.00
Modify  | 0.13768    | 0.13768    | 0.13768    |   0.0 |  2.47
Other   |            | 0.01819    |            |       |  0.33

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:      128114.0 ave      128114 max      128114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128114
Ave neighs/atom = 64.057000
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 = 252.757268009218, Press = -1.07238976469924
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   21000   -17669.185   -17669.185   -17734.422   -17734.422    252.47421    252.47421    31770.927    31770.927   -3461.0489   -3461.0489 
   22000   -17665.148   -17665.148   -17729.856   -17729.856    250.42824    250.42824    31774.158    31774.158   -2505.4857   -2505.4857 
Loop time of 5.56393 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.529 ns/day, 1.546 hours/ns, 179.729 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    | 5.3762     | 5.3762     | 5.3762     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031814   | 0.031814   | 0.031814   |   0.0 |  0.57
Output  | 5.6414e-05 | 5.6414e-05 | 5.6414e-05 |   0.0 |  0.00
Modify  | 0.13772    | 0.13772    | 0.13772    |   0.0 |  2.48
Other   |            | 0.01817    |            |       |  0.33

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:      128104.0 ave      128104 max      128104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128104
Ave neighs/atom = 64.052000
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 = 252.811797787983, Press = -1.06349735326251
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   22000   -17665.148   -17665.148   -17729.856   -17729.856    250.42824    250.42824    31774.158    31774.158   -2505.4857   -2505.4857 
   23000   -17667.103   -17667.103   -17732.042   -17732.042    251.32142    251.32142    31743.974    31743.974   -232.29184   -232.29184 
Loop time of 5.58448 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.471 ns/day, 1.551 hours/ns, 179.068 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    | 5.3969     | 5.3969     | 5.3969     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031707   | 0.031707   | 0.031707   |   0.0 |  0.57
Output  | 5.5078e-05 | 5.5078e-05 | 5.5078e-05 |   0.0 |  0.00
Modify  | 0.13765    | 0.13765    | 0.13765    |   0.0 |  2.46
Other   |            | 0.01817    |            |       |  0.33

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:      128120.0 ave      128120 max      128120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128120
Ave neighs/atom = 64.060000
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 = 252.930298274251, Press = 2.1398276295847
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   23000   -17667.103   -17667.103   -17732.042   -17732.042    251.32142    251.32142    31743.974    31743.974   -232.29184   -232.29184 
   24000   -17665.548   -17665.548   -17731.084   -17731.084    253.63309    253.63309    31723.895    31723.895    1846.0421    1846.0421 
Loop time of 5.58802 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.462 ns/day, 1.552 hours/ns, 178.954 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    | 5.4        | 5.4        | 5.4        |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031997   | 0.031997   | 0.031997   |   0.0 |  0.57
Output  | 8.5334e-05 | 8.5334e-05 | 8.5334e-05 |   0.0 |  0.00
Modify  | 0.13774    | 0.13774    | 0.13774    |   0.0 |  2.46
Other   |            | 0.01818    |            |       |  0.33

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:      128090.0 ave      128090 max      128090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128090
Ave neighs/atom = 64.045000
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 = 252.965908695997, Press = 0.329439276205274
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   24000   -17665.548   -17665.548   -17731.084   -17731.084    253.63309    253.63309    31723.895    31723.895    1846.0421    1846.0421 
   25000   -17670.471   -17670.471   -17735.006   -17735.006     249.7547     249.7547    31716.389    31716.389    1649.9214    1649.9214 
Loop time of 5.58285 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.476 ns/day, 1.551 hours/ns, 179.120 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    | 5.3951     | 5.3951     | 5.3951     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031885   | 0.031885   | 0.031885   |   0.0 |  0.57
Output  | 5.5116e-05 | 5.5116e-05 | 5.5116e-05 |   0.0 |  0.00
Modify  | 0.13765    | 0.13765    | 0.13765    |   0.0 |  2.47
Other   |            | 0.01813    |            |       |  0.32

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:      128158.0 ave      128158 max      128158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128158
Ave neighs/atom = 64.079000
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 = 252.918745528856, Press = 2.18926133360527
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   25000   -17670.471   -17670.471   -17735.006   -17735.006     249.7547     249.7547    31716.389    31716.389    1649.9214    1649.9214 
   26000   -17668.555   -17668.555   -17734.221   -17734.221    254.13215    254.13215    31728.868    31728.868     420.8813     420.8813 
Loop time of 5.58037 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.483 ns/day, 1.550 hours/ns, 179.199 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    | 5.3924     | 5.3924     | 5.3924     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031951   | 0.031951   | 0.031951   |   0.0 |  0.57
Output  | 5.5546e-05 | 5.5546e-05 | 5.5546e-05 |   0.0 |  0.00
Modify  | 0.13777    | 0.13777    | 0.13777    |   0.0 |  2.47
Other   |            | 0.01816    |            |       |  0.33

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:      128082.0 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041000
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 = 252.907171637578, Press = 2.01794237939751
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   26000   -17668.555   -17668.555   -17734.221   -17734.221    254.13215    254.13215    31728.868    31728.868     420.8813     420.8813 
   27000   -17663.822   -17663.822   -17732.779   -17732.779    266.86836    266.86836    31784.387    31784.387   -4224.8032   -4224.8032 
Loop time of 5.57286 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.504 ns/day, 1.548 hours/ns, 179.441 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    | 5.385      | 5.385      | 5.385      |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032026   | 0.032026   | 0.032026   |   0.0 |  0.57
Output  | 5.4603e-05 | 5.4603e-05 | 5.4603e-05 |   0.0 |  0.00
Modify  | 0.13763    | 0.13763    | 0.13763    |   0.0 |  2.47
Other   |            | 0.01818    |            |       |  0.33

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:      128112.0 ave      128112 max      128112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128112
Ave neighs/atom = 64.056000
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 = 252.990697784999, Press = 1.62667030444744
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   27000   -17663.822   -17663.822   -17732.779   -17732.779    266.86836    266.86836    31784.387    31784.387   -4224.8032   -4224.8032 
   28000   -17668.589   -17668.589   -17732.836   -17732.836    248.64054    248.64054    31732.846    31732.846    518.75065    518.75065 
Loop time of 5.58981 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.457 ns/day, 1.553 hours/ns, 178.897 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    | 5.4018     | 5.4018     | 5.4018     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031948   | 0.031948   | 0.031948   |   0.0 |  0.57
Output  | 5.5461e-05 | 5.5461e-05 | 5.5461e-05 |   0.0 |  0.00
Modify  | 0.13786    | 0.13786    | 0.13786    |   0.0 |  2.47
Other   |            | 0.01815    |            |       |  0.32

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:      128096.0 ave      128096 max      128096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128096
Ave neighs/atom = 64.048000
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 = 253.031363929117, Press = -0.814105831649997
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   28000   -17668.589   -17668.589   -17732.836   -17732.836    248.64054    248.64054    31732.846    31732.846    518.75065    518.75065 
   29000   -17666.908   -17666.908   -17730.806   -17730.806    247.29174    247.29174    31750.719    31750.719    -675.0452    -675.0452 
Loop time of 5.58028 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.483 ns/day, 1.550 hours/ns, 179.202 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    | 5.3926     | 5.3926     | 5.3926     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031864   | 0.031864   | 0.031864   |   0.0 |  0.57
Output  | 5.3706e-05 | 5.3706e-05 | 5.3706e-05 |   0.0 |  0.00
Modify  | 0.13769    | 0.13769    | 0.13769    |   0.0 |  2.47
Other   |            | 0.01812    |            |       |  0.32

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:      128124.0 ave      128124 max      128124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128124
Ave neighs/atom = 64.062000
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 = 253.090479240305, Press = 1.86397014792583
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   29000   -17666.908   -17666.908   -17730.806   -17730.806    247.29174    247.29174    31750.719    31750.719    -675.0452    -675.0452 
   30000   -17666.787   -17666.787    -17731.41    -17731.41    250.10036    250.10036    31753.686    31753.686   -1058.0163   -1058.0163 
Loop time of 5.58859 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.460 ns/day, 1.552 hours/ns, 178.936 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    | 5.4006     | 5.4006     | 5.4006     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032107   | 0.032107   | 0.032107   |   0.0 |  0.57
Output  | 5.4905e-05 | 5.4905e-05 | 5.4905e-05 |   0.0 |  0.00
Modify  | 0.13759    | 0.13759    | 0.13759    |   0.0 |  2.46
Other   |            | 0.01821    |            |       |  0.33

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:      128096.0 ave      128096 max      128096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128096
Ave neighs/atom = 64.048000
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 = 253.066339022274, Press = 0.350168646409132
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   30000   -17666.787   -17666.787    -17731.41    -17731.41    250.10036    250.10036    31753.686    31753.686   -1058.0163   -1058.0163 
   31000    -17667.26    -17667.26   -17731.368   -17731.368    248.10515    248.10515    31725.628    31725.628     1773.533     1773.533 
Loop time of 5.57709 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.492 ns/day, 1.549 hours/ns, 179.305 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    | 5.3892     | 5.3892     | 5.3892     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031971   | 0.031971   | 0.031971   |   0.0 |  0.57
Output  | 6.2463e-05 | 6.2463e-05 | 6.2463e-05 |   0.0 |  0.00
Modify  | 0.13767    | 0.13767    | 0.13767    |   0.0 |  2.47
Other   |            | 0.01817    |            |       |  0.33

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:      128098.0 ave      128098 max      128098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128098
Ave neighs/atom = 64.049000
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 = 253.126438881499, Press = 2.03969674412289
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   31000    -17667.26    -17667.26   -17731.368   -17731.368    248.10515    248.10515    31725.628    31725.628     1773.533     1773.533 
   32000   -17669.213   -17669.213   -17733.857   -17733.857    250.18006    250.18006    31745.238    31745.238   -928.68516   -928.68516 
Loop time of 5.5758 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.496 ns/day, 1.549 hours/ns, 179.346 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    | 5.388      | 5.388      | 5.388      |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031859   | 0.031859   | 0.031859   |   0.0 |  0.57
Output  | 5.5705e-05 | 5.5705e-05 | 5.5705e-05 |   0.0 |  0.00
Modify  | 0.13767    | 0.13767    | 0.13767    |   0.0 |  2.47
Other   |            | 0.01818    |            |       |  0.33

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:      128138.0 ave      128138 max      128138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128138
Ave neighs/atom = 64.069000
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 = 253.101091043403, Press = 0.431485782518898
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   32000   -17669.213   -17669.213   -17733.857   -17733.857    250.18006    250.18006    31745.238    31745.238   -928.68516   -928.68516 
   33000   -17667.621   -17667.621   -17732.854   -17732.854    252.45671    252.45671    31728.535    31728.535    1022.8983    1022.8983 
Loop time of 5.58176 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.479 ns/day, 1.550 hours/ns, 179.155 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    | 5.3938     | 5.3938     | 5.3938     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031987   | 0.031987   | 0.031987   |   0.0 |  0.57
Output  | 5.6376e-05 | 5.6376e-05 | 5.6376e-05 |   0.0 |  0.00
Modify  | 0.13775    | 0.13775    | 0.13775    |   0.0 |  2.47
Other   |            | 0.01822    |            |       |  0.33

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:      128100.0 ave      128100 max      128100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128100
Ave neighs/atom = 64.050000
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 = 253.086634667541, Press = 1.40598121676711
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   33000   -17667.621   -17667.621   -17732.854   -17732.854    252.45671    252.45671    31728.535    31728.535    1022.8983    1022.8983 
   34000   -17668.439   -17668.439   -17733.498   -17733.498    251.78577    251.78577    31732.418    31732.418    508.55362    508.55362 
Loop time of 5.57914 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.486 ns/day, 1.550 hours/ns, 179.239 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    | 5.3912     | 5.3912     | 5.3912     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031875   | 0.031875   | 0.031875   |   0.0 |  0.57
Output  | 8.2134e-05 | 8.2134e-05 | 8.2134e-05 |   0.0 |  0.00
Modify  | 0.1378     | 0.1378     | 0.1378     |   0.0 |  2.47
Other   |            | 0.01817    |            |       |  0.33

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:      128126.0 ave      128126 max      128126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128126
Ave neighs/atom = 64.063000
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 = 252.988908052426, Press = 2.30120837502923
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   34000   -17668.439   -17668.439   -17733.498   -17733.498    251.78577    251.78577    31732.418    31732.418    508.55362    508.55362 
   35000    -17664.77    -17664.77   -17732.671   -17732.671    262.78238    262.78238    31741.008    31741.008   -94.454229   -94.454229 
Loop time of 5.57859 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.488 ns/day, 1.550 hours/ns, 179.257 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    | 5.3907     | 5.3907     | 5.3907     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031868   | 0.031868   | 0.031868   |   0.0 |  0.57
Output  | 6.3792e-05 | 6.3792e-05 | 6.3792e-05 |   0.0 |  0.00
Modify  | 0.13778    | 0.13778    | 0.13778    |   0.0 |  2.47
Other   |            | 0.01817    |            |       |  0.33

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:      128106.0 ave      128106 max      128106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128106
Ave neighs/atom = 64.053000
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 = 252.983127012659, Press = 2.19667707112
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 = 6.74
  ghost atom cutoff = 6.74
  binsize = 3.37, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.74
      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 
   35000    -17664.77    -17664.77   -17732.671   -17732.671    262.78238    262.78238    31741.008    31741.008   -94.454229   -94.454229 
   36000   -17669.863   -17669.863   -17733.603   -17733.603     246.6771     246.6771    31784.449    31784.449   -4562.8399   -4562.8399 
Loop time of 5.5636 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.530 ns/day, 1.545 hours/ns, 179.740 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    | 5.3757     | 5.3757     | 5.3757     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032017   | 0.032017   | 0.032017   |   0.0 |  0.58
Output  | 5.7254e-05 | 5.7254e-05 | 5.7254e-05 |   0.0 |  0.00
Modify  | 0.13772    | 0.13772    | 0.13772    |   0.0 |  2.48
Other   |            | 0.01813    |            |       |  0.33

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:      128098.0 ave      128098 max      128098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128098
Ave neighs/atom = 64.049000
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
31738.4641475501

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0