# 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 = 0.002 seconds

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

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_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 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_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    -17729.43    -17729.43    -17800.01    -17800.01       273.15       273.15    31554.464    31554.464    2389.1466    2389.1466 
    1000   -17655.702   -17655.702    -17727.84    -17727.84     279.1815     279.1815    31787.902    31787.902   -3077.7722   -3077.7722 
Loop time of 5.60988 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.401 ns/day, 1.558 hours/ns, 178.257 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    | 5.4092     | 5.4092     | 5.4092     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033841   | 0.033841   | 0.033841   |   0.0 |  0.60
Output  | 0.00028282 | 0.00028282 | 0.00028282 |   0.0 |  0.01
Modify  | 0.1459     | 0.1459     | 0.1459     |   0.0 |  2.60
Other   |            | 0.02063    |            |       |  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:      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   -17655.702   -17655.702    -17727.84    -17727.84     279.1815     279.1815    31787.902    31787.902   -3077.7722   -3077.7722 
    2000   -17656.397   -17656.397   -17727.201   -17727.201    274.01874    274.01874    31753.008    31753.008   -93.270866   -93.270866 
Loop time of 6.11299 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.134 ns/day, 1.698 hours/ns, 163.586 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    | 5.8865     | 5.8865     | 5.8865     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03815    | 0.03815    | 0.03815    |   0.0 |  0.62
Output  | 0.00013856 | 0.00013856 | 0.00013856 |   0.0 |  0.00
Modify  | 0.16072    | 0.16072    | 0.16072    |   0.0 |  2.63
Other   |            | 0.02747    |            |       |  0.45

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 = 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   -17656.397   -17656.397   -17727.201   -17727.201    274.01874    274.01874    31753.008    31753.008   -93.270866   -93.270866 
    3000   -17658.543   -17658.543   -17725.987   -17725.987    261.01553    261.01553    31722.285    31722.285    3032.3607    3032.3607 
Loop time of 6.21571 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.900 ns/day, 1.727 hours/ns, 160.883 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    | 5.9787     | 5.9787     | 5.9787     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040016   | 0.040016   | 0.040016   |   0.0 |  0.64
Output  | 0.00013711 | 0.00013711 | 0.00013711 |   0.0 |  0.00
Modify  | 0.16653    | 0.16653    | 0.16653    |   0.0 |  2.68
Other   |            | 0.03028    |            |       |  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:      128144.0 ave      128144 max      128144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128144
Ave neighs/atom = 64.072000
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   -17658.543   -17658.543   -17725.987   -17725.987    261.01553    261.01553    31722.285    31722.285    3032.3607    3032.3607 
    4000   -17654.765   -17654.765   -17730.347   -17730.347    292.50777    292.50777    31761.734    31761.734    -1451.238    -1451.238 
Loop time of 5.98527 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.435 ns/day, 1.663 hours/ns, 167.077 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    | 5.7708     | 5.7708     | 5.7708     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036217   | 0.036217   | 0.036217   |   0.0 |  0.61
Output  | 8.5785e-05 | 8.5785e-05 | 8.5785e-05 |   0.0 |  0.00
Modify  | 0.1537     | 0.1537     | 0.1537     |   0.0 |  2.57
Other   |            | 0.02445    |            |       |  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:      128234.0 ave      128234 max      128234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128234
Ave neighs/atom = 64.117000
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   -17654.765   -17654.765   -17730.347   -17730.347    292.50777    292.50777    31761.734    31761.734    -1451.238    -1451.238 
    5000   -17657.681   -17657.681   -17728.289   -17728.289    273.25886    273.25886     31756.77     31756.77   -614.04221   -614.04221 
Loop time of 7.09394 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.179 ns/day, 1.971 hours/ns, 140.965 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8523     | 6.8523     | 6.8523     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040407   | 0.040407   | 0.040407   |   0.0 |  0.57
Output  | 0.00024109 | 0.00024109 | 0.00024109 |   0.0 |  0.00
Modify  | 0.17606    | 0.17606    | 0.17606    |   0.0 |  2.48
Other   |            | 0.02492    |            |       |  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:      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 = 269.461834924583, Press = 45.269569964455
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   -17657.681   -17657.681   -17728.289   -17728.289    273.25886    273.25886     31756.77     31756.77   -614.04221   -614.04221 
    6000   -17655.995   -17655.995    -17727.21    -17727.21    275.61062    275.61062    31751.485    31751.485    197.59553    197.59553 
Loop time of 5.8219 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.841 ns/day, 1.617 hours/ns, 171.765 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    | 5.622      | 5.622      | 5.622      |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033239   | 0.033239   | 0.033239   |   0.0 |  0.57
Output  | 6.4065e-05 | 6.4065e-05 | 6.4065e-05 |   0.0 |  0.00
Modify  | 0.14693    | 0.14693    | 0.14693    |   0.0 |  2.52
Other   |            | 0.01963    |            |       |  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:      128116.0 ave      128116 max      128116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128116
Ave neighs/atom = 64.058000
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 = 271.746013964137, Press = 49.8179795938786
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   -17655.995   -17655.995    -17727.21    -17727.21    275.61062    275.61062    31751.485    31751.485    197.59553    197.59553 
    7000   -17659.548   -17659.548   -17730.179   -17730.179      273.347      273.347    31729.423    31729.423    1679.1326    1679.1326 
Loop time of 5.91757 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.601 ns/day, 1.644 hours/ns, 168.988 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.714      | 5.714      | 5.714      |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03567    | 0.03567    | 0.03567    |   0.0 |  0.60
Output  | 9.5474e-05 | 9.5474e-05 | 9.5474e-05 |   0.0 |  0.00
Modify  | 0.14824    | 0.14824    | 0.14824    |   0.0 |  2.51
Other   |            | 0.01959    |            |       |  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:      128180.0 ave      128180 max      128180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128180
Ave neighs/atom = 64.090000
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 = 271.841564465332, Press = 3.22580317921803
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   -17659.548   -17659.548   -17730.179   -17730.179      273.347      273.347    31729.423    31729.423    1679.1326    1679.1326 
    8000   -17655.229   -17655.229   -17725.236   -17725.236    270.93659    270.93659    31734.895    31734.895    2563.4629    2563.4629 
Loop time of 5.64772 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.298 ns/day, 1.569 hours/ns, 177.063 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    | 5.4552     | 5.4552     | 5.4552     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032135   | 0.032135   | 0.032135   |   0.0 |  0.57
Output  | 9.4021e-05 | 9.4021e-05 | 9.4021e-05 |   0.0 |  0.00
Modify  | 0.14149    | 0.14149    | 0.14149    |   0.0 |  2.51
Other   |            | 0.01876    |            |       |  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:      128146.0 ave      128146 max      128146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128146
Ave neighs/atom = 64.073000
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 = 271.902730936121, Press = 12.7272692903484
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   -17655.229   -17655.229   -17725.236   -17725.236    270.93659    270.93659    31734.895    31734.895    2563.4629    2563.4629 
    9000   -17658.028   -17658.028   -17731.015   -17731.015    282.46811    282.46811    31734.463    31734.463    1252.8987    1252.8987 
Loop time of 5.65957 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.266 ns/day, 1.572 hours/ns, 176.692 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    | 5.4677     | 5.4677     | 5.4677     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032057   | 0.032057   | 0.032057   |   0.0 |  0.57
Output  | 9.3464e-05 | 9.3464e-05 | 9.3464e-05 |   0.0 |  0.00
Modify  | 0.14117    | 0.14117    | 0.14117    |   0.0 |  2.49
Other   |            | 0.0185     |            |       |  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:      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 = 272.299957169878, Press = -7.84281834550861
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   -17658.028   -17658.028   -17731.015   -17731.015    282.46811    282.46811    31734.463    31734.463    1252.8987    1252.8987 
   10000   -17653.238   -17653.238   -17726.069   -17726.069    281.86497    281.86497    31740.232    31740.232    1443.4555    1443.4555 
Loop time of 6.11094 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.139 ns/day, 1.697 hours/ns, 163.641 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    | 5.9024     | 5.9024     | 5.9024     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034826   | 0.034826   | 0.034826   |   0.0 |  0.57
Output  | 0.00014815 | 0.00014815 | 0.00014815 |   0.0 |  0.00
Modify  | 0.15339    | 0.15339    | 0.15339    |   0.0 |  2.51
Other   |            | 0.02013    |            |       |  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 = 272.224939391133, Press = -3.02903434372769
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   -17653.238   -17653.238   -17726.069   -17726.069    281.86497    281.86497    31740.232    31740.232    1443.4555    1443.4555 
   11000    -17657.61    -17657.61   -17725.632   -17725.632     263.2489     263.2489    31759.207    31759.207    -381.4969    -381.4969 
Loop time of 11.6621 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.409 ns/day, 3.239 hours/ns, 85.748 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    | 11.263     | 11.263     | 11.263     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066626   | 0.066626   | 0.066626   |   0.0 |  0.57
Output  | 0.00031029 | 0.00031029 | 0.00031029 |   0.0 |  0.00
Modify  | 0.29261    | 0.29261    | 0.29261    |   0.0 |  2.51
Other   |            | 0.0397     |            |       |  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:      128168.0 ave      128168 max      128168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128168
Ave neighs/atom = 64.084000
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 = 272.562439119882, Press = 3.52812299448517
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    -17657.61    -17657.61   -17725.632   -17725.632     263.2489     263.2489    31759.207    31759.207    -381.4969    -381.4969 
   12000   -17655.629   -17655.629   -17727.437   -17727.437    277.90509    277.90509    31732.717    31732.717    1896.2608    1896.2608 
Loop time of 11.6577 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.411 ns/day, 3.238 hours/ns, 85.780 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    | 11.261     | 11.261     | 11.261     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06691    | 0.06691    | 0.06691    |   0.0 |  0.57
Output  | 0.00018058 | 0.00018058 | 0.00018058 |   0.0 |  0.00
Modify  | 0.29145    | 0.29145    | 0.29145    |   0.0 |  2.50
Other   |            | 0.03811    |            |       |  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:      128174.0 ave      128174 max      128174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128174
Ave neighs/atom = 64.087000
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 = 272.94539799649, Press = 2.59621965792723
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   -17655.629   -17655.629   -17727.437   -17727.437    277.90509    277.90509    31732.717    31732.717    1896.2608    1896.2608 
   13000   -17658.297   -17658.297   -17727.294   -17727.294    267.02804    267.02804     31756.09     31756.09   -220.78727   -220.78727 
Loop time of 11.6567 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.412 ns/day, 3.238 hours/ns, 85.788 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    | 11.261     | 11.261     | 11.261     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066145   | 0.066145   | 0.066145   |   0.0 |  0.57
Output  | 0.00015227 | 0.00015227 | 0.00015227 |   0.0 |  0.00
Modify  | 0.29143    | 0.29143    | 0.29143    |   0.0 |  2.50
Other   |            | 0.03807    |            |       |  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:      128190.0 ave      128190 max      128190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128190
Ave neighs/atom = 64.095000
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 = 272.964977437261, Press = 10.5908472722946
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   -17658.297   -17658.297   -17727.294   -17727.294    267.02804    267.02804     31756.09     31756.09   -220.78727   -220.78727 
   14000   -17657.322   -17657.322   -17728.871   -17728.871    276.90216    276.90216    31743.042    31743.042     618.2284     618.2284 
Loop time of 11.66 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.410 ns/day, 3.239 hours/ns, 85.764 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    | 11.264     | 11.264     | 11.264     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066511   | 0.066511   | 0.066511   |   0.0 |  0.57
Output  | 0.00014886 | 0.00014886 | 0.00014886 |   0.0 |  0.00
Modify  | 0.29106    | 0.29106    | 0.29106    |   0.0 |  2.50
Other   |            | 0.03807    |            |       |  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:      128160.0 ave      128160 max      128160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128160
Ave neighs/atom = 64.080000
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 = 273.181889596782, Press = 1.38342848699969
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   -17657.322   -17657.322   -17728.871   -17728.871    276.90216    276.90216    31743.042    31743.042     618.2284     618.2284 
   15000   -17656.782   -17656.782   -17729.281   -17729.281    280.57949    280.57949    31741.291    31741.291    839.34112    839.34112 
Loop time of 11.6455 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.419 ns/day, 3.235 hours/ns, 85.870 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    | 11.25      | 11.25      | 11.25      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066375   | 0.066375   | 0.066375   |   0.0 |  0.57
Output  | 0.00013238 | 0.00013238 | 0.00013238 |   0.0 |  0.00
Modify  | 0.29078    | 0.29078    | 0.29078    |   0.0 |  2.50
Other   |            | 0.03787    |            |       |  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:      128160.0 ave      128160 max      128160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128160
Ave neighs/atom = 64.080000
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 = 273.241967019561, Press = 2.54878550238384
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   -17656.782   -17656.782   -17729.281   -17729.281    280.57949    280.57949    31741.291    31741.291    839.34112    839.34112 
   16000   -17658.965   -17658.965   -17729.365   -17729.365    272.45543    272.45543    31735.413    31735.413    1488.6791    1488.6791 
Loop time of 11.6061 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.444 ns/day, 3.224 hours/ns, 86.161 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    | 11.211     | 11.211     | 11.211     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066749   | 0.066749   | 0.066749   |   0.0 |  0.58
Output  | 0.00014901 | 0.00014901 | 0.00014901 |   0.0 |  0.00
Modify  | 0.29074    | 0.29074    | 0.29074    |   0.0 |  2.51
Other   |            | 0.03796    |            |       |  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:      128176.0 ave      128176 max      128176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128176
Ave neighs/atom = 64.088000
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 = 273.228294416722, Press = 2.62797820865313
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   -17658.965   -17658.965   -17729.365   -17729.365    272.45543    272.45543    31735.413    31735.413    1488.6791    1488.6791 
   17000   -17657.159   -17657.159   -17725.319   -17725.319    263.78505    263.78505    31772.285    31772.285   -1381.2906   -1381.2906 
Loop time of 11.6355 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.426 ns/day, 3.232 hours/ns, 85.944 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    | 11.241     | 11.241     | 11.241     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066193   | 0.066193   | 0.066193   |   0.0 |  0.57
Output  | 0.00010051 | 0.00010051 | 0.00010051 |   0.0 |  0.00
Modify  | 0.29074    | 0.29074    | 0.29074    |   0.0 |  2.50
Other   |            | 0.03784    |            |       |  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:      128130.0 ave      128130 max      128130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128130
Ave neighs/atom = 64.065000
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 = 273.215776878371, Press = -1.56005484642643
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   -17657.159   -17657.159   -17725.319   -17725.319    263.78505    263.78505    31772.285    31772.285   -1381.2906   -1381.2906 
   18000   -17660.355   -17660.355   -17730.277   -17730.277    270.60409    270.60409    31796.431    31796.431   -4715.7476   -4715.7476 
Loop time of 11.6683 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.405 ns/day, 3.241 hours/ns, 85.702 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    | 11.273     | 11.273     | 11.273     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066265   | 0.066265   | 0.066265   |   0.0 |  0.57
Output  | 0.00010182 | 0.00010182 | 0.00010182 |   0.0 |  0.00
Modify  | 0.29065    | 0.29065    | 0.29065    |   0.0 |  2.49
Other   |            | 0.03794    |            |       |  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:      128170.0 ave      128170 max      128170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128170
Ave neighs/atom = 64.085000
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 = 273.317146646746, Press = 4.23214925004437
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   -17660.355   -17660.355   -17730.277   -17730.277    270.60409    270.60409    31796.431    31796.431   -4715.7476   -4715.7476 
   19000   -17654.966   -17654.966   -17728.287   -17728.287    283.75982    283.75982    31727.288    31727.288    2425.3776    2425.3776 
Loop time of 11.6413 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.422 ns/day, 3.234 hours/ns, 85.901 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    | 11.246     | 11.246     | 11.246     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066497   | 0.066497   | 0.066497   |   0.0 |  0.57
Output  | 0.00014625 | 0.00014625 | 0.00014625 |   0.0 |  0.00
Modify  | 0.29081    | 0.29081    | 0.29081    |   0.0 |  2.50
Other   |            | 0.03794    |            |       |  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:      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 = 273.24412831181, Press = 2.12639983723735
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   -17654.966   -17654.966   -17728.287   -17728.287    283.75982    283.75982    31727.288    31727.288    2425.3776    2425.3776 
   20000   -17658.457   -17658.457   -17727.986   -17727.986    269.08225    269.08225    31731.508    31731.508    1804.5285    1804.5285 
Loop time of 11.6464 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.419 ns/day, 3.235 hours/ns, 85.863 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    | 11.251     | 11.251     | 11.251     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066265   | 0.066265   | 0.066265   |   0.0 |  0.57
Output  | 0.00010094 | 0.00010094 | 0.00010094 |   0.0 |  0.00
Modify  | 0.29063    | 0.29063    | 0.29063    |   0.0 |  2.50
Other   |            | 0.03803    |            |       |  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:      128184.0 ave      128184 max      128184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128184
Ave neighs/atom = 64.092000
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 = 273.075985786731, Press = 0.626226804618315
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   -17658.457   -17658.457   -17727.986   -17727.986    269.08225    269.08225    31731.508    31731.508    1804.5285    1804.5285 
   21000   -17654.696   -17654.696   -17725.088   -17725.088    272.42542    272.42542    31776.011    31776.011    -1621.825    -1621.825 
Loop time of 11.6498 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.416 ns/day, 3.236 hours/ns, 85.838 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    | 11.255     | 11.255     | 11.255     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066085   | 0.066085   | 0.066085   |   0.0 |  0.57
Output  | 0.00010023 | 0.00010023 | 0.00010023 |   0.0 |  0.00
Modify  | 0.29069    | 0.29069    | 0.29069    |   0.0 |  2.50
Other   |            | 0.03789    |            |       |  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:      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 = 273.082656029338, Press = 1.34316376161626
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   -17654.696   -17654.696   -17725.088   -17725.088    272.42542    272.42542    31776.011    31776.011    -1621.825    -1621.825 
   22000   -17657.621   -17657.621   -17727.899   -17727.899    271.98278    271.98278    31695.289    31695.289    5382.9299    5382.9299 
Loop time of 11.6483 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.417 ns/day, 3.236 hours/ns, 85.850 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    | 11.253     | 11.253     | 11.253     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06653    | 0.06653    | 0.06653    |   0.0 |  0.57
Output  | 0.00010142 | 0.00010142 | 0.00010142 |   0.0 |  0.00
Modify  | 0.29101    | 0.29101    | 0.29101    |   0.0 |  2.50
Other   |            | 0.03788    |            |       |  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:      128160.0 ave      128160 max      128160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128160
Ave neighs/atom = 64.080000
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 = 273.147232887152, Press = 3.02239041140129
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   -17657.621   -17657.621   -17727.899   -17727.899    271.98278    271.98278    31695.289    31695.289    5382.9299    5382.9299 
   23000   -17655.081   -17655.081   -17727.125   -17727.125    278.81851    278.81851      31756.4      31756.4   -234.45762   -234.45762 
Loop time of 11.668 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.405 ns/day, 3.241 hours/ns, 85.704 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    | 11.273     | 11.273     | 11.273     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066647   | 0.066647   | 0.066647   |   0.0 |  0.57
Output  | 9.693e-05  | 9.693e-05  | 9.693e-05  |   0.0 |  0.00
Modify  | 0.29043    | 0.29043    | 0.29043    |   0.0 |  2.49
Other   |            | 0.03793    |            |       |  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:      128214.0 ave      128214 max      128214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128214
Ave neighs/atom = 64.107000
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 = 273.26460034646, Press = -1.83158976815821
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   -17655.081   -17655.081   -17727.125   -17727.125    278.81851    278.81851      31756.4      31756.4   -234.45762   -234.45762 
   24000   -17658.674   -17658.674   -17729.181   -17729.181    272.86817    272.86817    31761.748    31761.748   -1212.7711   -1212.7711 
Loop time of 11.6618 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.409 ns/day, 3.239 hours/ns, 85.750 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    | 11.267     | 11.267     | 11.267     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066243   | 0.066243   | 0.066243   |   0.0 |  0.57
Output  | 0.00015143 | 0.00015143 | 0.00015143 |   0.0 |  0.00
Modify  | 0.29003    | 0.29003    | 0.29003    |   0.0 |  2.49
Other   |            | 0.03798    |            |       |  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:      128148.0 ave      128148 max      128148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128148
Ave neighs/atom = 64.074000
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 = 273.275133168278, Press = -0.545824307296989
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   -17658.674   -17658.674   -17729.181   -17729.181    272.86817    272.86817    31761.748    31761.748   -1212.7711   -1212.7711 
   25000   -17656.284   -17656.284   -17727.706   -17727.706    276.40739    276.40739    31760.022    31760.022   -519.04613   -519.04613 
Loop time of 11.6447 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.420 ns/day, 3.235 hours/ns, 85.876 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    | 11.251     | 11.251     | 11.251     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066142   | 0.066142   | 0.066142   |   0.0 |  0.57
Output  | 0.00010307 | 0.00010307 | 0.00010307 |   0.0 |  0.00
Modify  | 0.28954    | 0.28954    | 0.28954    |   0.0 |  2.49
Other   |            | 0.03791    |            |       |  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:      128122.0 ave      128122 max      128122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128122
Ave neighs/atom = 64.061000
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 = 273.289290501538, Press = 1.31382907365792
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   -17656.284   -17656.284   -17727.706   -17727.706    276.40739    276.40739    31760.022    31760.022   -519.04613   -519.04613 
   26000   -17657.385   -17657.385   -17726.337   -17726.337    266.85289    266.85289    31747.187    31747.187    931.42469    931.42469 
Loop time of 11.6488 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.417 ns/day, 3.236 hours/ns, 85.846 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    | 11.255     | 11.255     | 11.255     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066172   | 0.066172   | 0.066172   |   0.0 |  0.57
Output  | 9.3804e-05 | 9.3804e-05 | 9.3804e-05 |   0.0 |  0.00
Modify  | 0.28955    | 0.28955    | 0.28955    |   0.0 |  2.49
Other   |            | 0.03791    |            |       |  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:      128132.0 ave      128132 max      128132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128132
Ave neighs/atom = 64.066000
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 = 273.283335215101, Press = -0.311642845477959
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   -17657.385   -17657.385   -17726.337   -17726.337    266.85289    266.85289    31747.187    31747.187    931.42469    931.42469 
   27000   -17655.822   -17655.822   -17726.065   -17726.065    271.84945    271.84945     31775.08     31775.08   -1798.6936   -1798.6936 
Loop time of 11.6567 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.412 ns/day, 3.238 hours/ns, 85.788 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    | 11.263     | 11.263     | 11.263     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06612    | 0.06612    | 0.06612    |   0.0 |  0.57
Output  | 9.5691e-05 | 9.5691e-05 | 9.5691e-05 |   0.0 |  0.00
Modify  | 0.28948    | 0.28948    | 0.28948    |   0.0 |  2.48
Other   |            | 0.03793    |            |       |  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:      128200.0 ave      128200 max      128200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128200
Ave neighs/atom = 64.100000
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 = 273.213850933376, Press = -1.41141688103291
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   -17655.822   -17655.822   -17726.065   -17726.065    271.84945    271.84945     31775.08     31775.08   -1798.6936   -1798.6936 
   28000   -17657.961   -17657.961   -17729.707   -17729.707    277.66219    277.66219    31757.419    31757.419   -1164.6614   -1164.6614 
Loop time of 11.6627 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.408 ns/day, 3.240 hours/ns, 85.744 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    | 11.269     | 11.269     | 11.269     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06633    | 0.06633    | 0.06633    |   0.0 |  0.57
Output  | 9.8689e-05 | 9.8689e-05 | 9.8689e-05 |   0.0 |  0.00
Modify  | 0.28945    | 0.28945    | 0.28945    |   0.0 |  2.48
Other   |            | 0.03796    |            |       |  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:      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 = 273.160541020751, Press = 1.90814908235527
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   -17657.961   -17657.961   -17729.707   -17729.707    277.66219    277.66219    31757.419    31757.419   -1164.6614   -1164.6614 
   29000   -17656.896   -17656.896   -17727.826   -17727.826    274.50746    274.50746    31758.143    31758.143   -664.55163   -664.55163 
Loop time of 11.6424 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.421 ns/day, 3.234 hours/ns, 85.893 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    | 11.248     | 11.248     | 11.248     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066292   | 0.066292   | 0.066292   |   0.0 |  0.57
Output  | 0.00013626 | 0.00013626 | 0.00013626 |   0.0 |  0.00
Modify  | 0.28962    | 0.28962    | 0.28962    |   0.0 |  2.49
Other   |            | 0.03804    |            |       |  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 = 273.141436894745, Press = 0.602728618474627
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   -17656.896   -17656.896   -17727.826   -17727.826    274.50746    274.50746    31758.143    31758.143   -664.55163   -664.55163 
   30000    -17655.27    -17655.27   -17727.159   -17727.159    278.21872    278.21872    31744.265    31744.265    990.46067    990.46067 
Loop time of 11.6378 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.424 ns/day, 3.233 hours/ns, 85.927 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    | 11.244     | 11.244     | 11.244     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066531   | 0.066531   | 0.066531   |   0.0 |  0.57
Output  | 9.3847e-05 | 9.3847e-05 | 9.3847e-05 |   0.0 |  0.00
Modify  | 0.2894     | 0.2894     | 0.2894     |   0.0 |  2.49
Other   |            | 0.03794    |            |       |  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:      128186.0 ave      128186 max      128186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128186
Ave neighs/atom = 64.093000
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 = 273.151330526169, Press = 1.32092556469237
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    -17655.27    -17655.27   -17727.159   -17727.159    278.21872    278.21872    31744.265    31744.265    990.46067    990.46067 
   31000   -17658.902   -17658.902   -17728.836   -17728.836    270.65226    270.65226    31776.506    31776.506   -2404.4229   -2404.4229 
Loop time of 11.6313 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.428 ns/day, 3.231 hours/ns, 85.975 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    | 11.238     | 11.238     | 11.238     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06607    | 0.06607    | 0.06607    |   0.0 |  0.57
Output  | 0.00010943 | 0.00010943 | 0.00010943 |   0.0 |  0.00
Modify  | 0.28941    | 0.28941    | 0.28941    |   0.0 |  2.49
Other   |            | 0.03793    |            |       |  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:      128162.0 ave      128162 max      128162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128162
Ave neighs/atom = 64.081000
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 = 273.124745217409, Press = -0.769207988933352
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   -17658.902   -17658.902   -17728.836   -17728.836    270.65226    270.65226    31776.506    31776.506   -2404.4229   -2404.4229 
   32000    -17655.73    -17655.73    -17726.33    -17726.33     273.2301     273.2301    31746.843    31746.843    893.94783    893.94783 
Loop time of 11.6375 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.424 ns/day, 3.233 hours/ns, 85.929 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    | 11.244     | 11.244     | 11.244     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065859   | 0.065859   | 0.065859   |   0.0 |  0.57
Output  | 9.7294e-05 | 9.7294e-05 | 9.7294e-05 |   0.0 |  0.00
Modify  | 0.28948    | 0.28948    | 0.28948    |   0.0 |  2.49
Other   |            | 0.0379     |            |       |  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 = 273.15312459063, Press = 2.71894590611014
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    -17655.73    -17655.73    -17726.33    -17726.33     273.2301     273.2301    31746.843    31746.843    893.94783    893.94783 
   33000   -17655.972   -17655.972   -17727.325   -17727.325    276.14065    276.14065    31783.722    31783.722   -2524.6232   -2524.6232 
Loop time of 11.6335 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.427 ns/day, 3.232 hours/ns, 85.959 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    | 11.24      | 11.24      | 11.24      |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066175   | 0.066175   | 0.066175   |   0.0 |  0.57
Output  | 0.00010143 | 0.00010143 | 0.00010143 |   0.0 |  0.00
Modify  | 0.28938    | 0.28938    | 0.28938    |   0.0 |  2.49
Other   |            | 0.03798    |            |       |  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:      128174.0 ave      128174 max      128174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128174
Ave neighs/atom = 64.087000
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 = 273.160905865113, Press = 1.27590231728756
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   -17655.972   -17655.972   -17727.325   -17727.325    276.14065    276.14065    31783.722    31783.722   -2524.6232   -2524.6232 
   34000   -17657.869   -17657.869   -17727.673   -17727.673    270.14944    270.14944    31728.364    31728.364    2469.1783    2469.1783 
Loop time of 11.6652 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.407 ns/day, 3.240 hours/ns, 85.725 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    | 11.271     | 11.271     | 11.271     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06631    | 0.06631    | 0.06631    |   0.0 |  0.57
Output  | 9.6802e-05 | 9.6802e-05 | 9.6802e-05 |   0.0 |  0.00
Modify  | 0.28938    | 0.28938    | 0.28938    |   0.0 |  2.48
Other   |            | 0.03791    |            |       |  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:      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 = 273.232409118076, Press = 3.04656297320028
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   -17657.869   -17657.869   -17727.673   -17727.673    270.14944    270.14944    31728.364    31728.364    2469.1783    2469.1783 
   35000   -17657.526   -17657.526   -17727.774   -17727.774    271.86622    271.86622    31751.401    31751.401    148.05656    148.05656 
Loop time of 11.6347 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.426 ns/day, 3.232 hours/ns, 85.950 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    | 11.241     | 11.241     | 11.241     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066598   | 0.066598   | 0.066598   |   0.0 |  0.57
Output  | 9.1338e-05 | 9.1338e-05 | 9.1338e-05 |   0.0 |  0.00
Modify  | 0.28947    | 0.28947    | 0.28947    |   0.0 |  2.49
Other   |            | 0.03789    |            |       |  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:      128180.0 ave      128180 max      128180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128180
Ave neighs/atom = 64.090000
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 = 273.288362523095, Press = 0.65000879019274
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   -17657.526   -17657.526   -17727.774   -17727.774    271.86622    271.86622    31751.401    31751.401    148.05656    148.05656 
   36000   -17656.764   -17656.764    -17725.51    -17725.51     266.0512     266.0512    31768.555    31768.555    -1334.601    -1334.601 
Loop time of 11.6407 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.422 ns/day, 3.234 hours/ns, 85.906 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    | 11.247     | 11.247     | 11.247     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066199   | 0.066199   | 0.066199   |   0.0 |  0.57
Output  | 9.5976e-05 | 9.5976e-05 | 9.5976e-05 |   0.0 |  0.00
Modify  | 0.28938    | 0.28938    | 0.28938    |   0.0 |  2.49
Other   |            | 0.03796    |            |       |  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:      128136.0 ave      128136 max      128136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128136
Ave neighs/atom = 64.068000
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 = 273.311131234768, Press = 1.03036286117114
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 
   36000   -17656.764   -17656.764    -17725.51    -17725.51     266.0512     266.0512    31768.555    31768.555    -1334.601    -1334.601 
   37000   -17657.238   -17657.238   -17729.281   -17729.281    278.81099    278.81099    31732.392    31732.392    1520.4272    1520.4272 
Loop time of 11.6317 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.428 ns/day, 3.231 hours/ns, 85.972 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    | 11.238     | 11.238     | 11.238     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06629    | 0.06629    | 0.06629    |   0.0 |  0.57
Output  | 9.1822e-05 | 9.1822e-05 | 9.1822e-05 |   0.0 |  0.00
Modify  | 0.2894     | 0.2894     | 0.2894     |   0.0 |  2.49
Other   |            | 0.03793    |            |       |  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:      128154.0 ave      128154 max      128154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128154
Ave neighs/atom = 64.077000
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 = 273.274654082978, Press = -0.578192559908128
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 
   37000   -17657.238   -17657.238   -17729.281   -17729.281    278.81099    278.81099    31732.392    31732.392    1520.4272    1520.4272 
   38000    -17655.69    -17655.69   -17725.439   -17725.439    269.93598    269.93598    31769.062    31769.062    -1067.924    -1067.924 
Loop time of 11.6603 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.410 ns/day, 3.239 hours/ns, 85.761 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    | 11.267     | 11.267     | 11.267     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066322   | 0.066322   | 0.066322   |   0.0 |  0.57
Output  | 9.1141e-05 | 9.1141e-05 | 9.1141e-05 |   0.0 |  0.00
Modify  | 0.28947    | 0.28947    | 0.28947    |   0.0 |  2.48
Other   |            | 0.03795    |            |       |  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:      128162.0 ave      128162 max      128162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128162
Ave neighs/atom = 64.081000
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 = 273.247897920296, Press = -0.335979185701438
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 
   38000    -17655.69    -17655.69   -17725.439   -17725.439    269.93598    269.93598    31769.062    31769.062    -1067.924    -1067.924 
   39000   -17656.612   -17656.612   -17726.432   -17726.432    270.21096    270.21096     31757.23     31757.23   -319.53593   -319.53593 
Loop time of 11.6331 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.427 ns/day, 3.231 hours/ns, 85.962 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    | 11.239     | 11.239     | 11.239     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066423   | 0.066423   | 0.066423   |   0.0 |  0.57
Output  | 9.5977e-05 | 9.5977e-05 | 9.5977e-05 |   0.0 |  0.00
Modify  | 0.28952    | 0.28952    | 0.28952    |   0.0 |  2.49
Other   |            | 0.03793    |            |       |  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:      128172.0 ave      128172 max      128172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128172
Ave neighs/atom = 64.086000
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 = 273.212452453692, Press = 0.327421197917379
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 
   39000   -17656.612   -17656.612   -17726.432   -17726.432    270.21096    270.21096     31757.23     31757.23   -319.53593   -319.53593 
   40000   -17657.933   -17657.933   -17728.467   -17728.467    272.97565    272.97565    31742.693    31742.693    693.47548    693.47548 
Loop time of 11.6488 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.417 ns/day, 3.236 hours/ns, 85.846 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    | 11.255     | 11.255     | 11.255     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066284   | 0.066284   | 0.066284   |   0.0 |  0.57
Output  | 0.00014327 | 0.00014327 | 0.00014327 |   0.0 |  0.00
Modify  | 0.2896     | 0.2896     | 0.2896     |   0.0 |  2.49
Other   |            | 0.03801    |            |       |  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:      128170.0 ave      128170 max      128170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128170
Ave neighs/atom = 64.085000
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 = 273.221156757734, Press = 0.22505022674363
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 
   40000   -17657.933   -17657.933   -17728.467   -17728.467    272.97565    272.97565    31742.693    31742.693    693.47548    693.47548 
   41000    -17655.39    -17655.39   -17727.188   -17727.188    277.86417    277.86417    31794.764    31794.764   -3886.9187   -3886.9187 
Loop time of 11.6471 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.418 ns/day, 3.235 hours/ns, 85.858 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    | 11.254     | 11.254     | 11.254     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066195   | 0.066195   | 0.066195   |   0.0 |  0.57
Output  | 9.4844e-05 | 9.4844e-05 | 9.4844e-05 |   0.0 |  0.00
Modify  | 0.28935    | 0.28935    | 0.28935    |   0.0 |  2.48
Other   |            | 0.03787    |            |       |  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:      128128.0 ave      128128 max      128128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128128
Ave neighs/atom = 64.064000
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 = 273.246112188119, Press = -1.00612460600375
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 
   41000    -17655.39    -17655.39   -17727.188   -17727.188    277.86417    277.86417    31794.764    31794.764   -3886.9187   -3886.9187 
   42000   -17657.048   -17657.048     -17727.6     -17727.6    273.04262    273.04262    31772.452    31772.452   -1987.2793   -1987.2793 
Loop time of 11.6603 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.410 ns/day, 3.239 hours/ns, 85.761 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    | 11.267     | 11.267     | 11.267     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066194   | 0.066194   | 0.066194   |   0.0 |  0.57
Output  | 9.5577e-05 | 9.5577e-05 | 9.5577e-05 |   0.0 |  0.00
Modify  | 0.28943    | 0.28943    | 0.28943    |   0.0 |  2.48
Other   |            | 0.03791    |            |       |  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 = 273.214373596714, Press = 0.605497409413867
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 
   42000   -17657.048   -17657.048     -17727.6     -17727.6    273.04262    273.04262    31772.452    31772.452   -1987.2793   -1987.2793 
   43000   -17657.027   -17657.027    -17727.05    -17727.05    270.99609    270.99609    31743.269    31743.269    914.17017    914.17017 
Loop time of 11.6624 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.408 ns/day, 3.240 hours/ns, 85.746 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    | 11.269     | 11.269     | 11.269     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066075   | 0.066075   | 0.066075   |   0.0 |  0.57
Output  | 9.5009e-05 | 9.5009e-05 | 9.5009e-05 |   0.0 |  0.00
Modify  | 0.28938    | 0.28938    | 0.28938    |   0.0 |  2.48
Other   |            | 0.03795    |            |       |  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 = 273.21678575797, Press = 0.924098785496766
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 
   43000   -17657.027   -17657.027    -17727.05    -17727.05    270.99609    270.99609    31743.269    31743.269    914.17017    914.17017 
   44000   -17656.934   -17656.934   -17727.648   -17727.648    273.67083    273.67083    31741.864    31741.864    1053.4104    1053.4104 
Loop time of 11.6144 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.439 ns/day, 3.226 hours/ns, 86.100 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    | 11.222     | 11.222     | 11.222     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066037   | 0.066037   | 0.066037   |   0.0 |  0.57
Output  | 9.468e-05  | 9.468e-05  | 9.468e-05  |   0.0 |  0.00
Modify  | 0.28894    | 0.28894    | 0.28894    |   0.0 |  2.49
Other   |            | 0.03778    |            |       |  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:      128116.0 ave      128116 max      128116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128116
Ave neighs/atom = 64.058000
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 = 273.18387487403, Press = -0.260531195255235
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 
   44000   -17656.934   -17656.934   -17727.648   -17727.648    273.67083    273.67083    31741.864    31741.864    1053.4104    1053.4104 
   45000   -17655.016   -17655.016   -17724.401   -17724.401    268.52729    268.52729    31781.499    31781.499   -2144.3138   -2144.3138 
Loop time of 11.4945 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.517 ns/day, 3.193 hours/ns, 86.998 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    | 11.107     | 11.107     | 11.107     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065284   | 0.065284   | 0.065284   |   0.0 |  0.57
Output  | 9.3438e-05 | 9.3438e-05 | 9.3438e-05 |   0.0 |  0.00
Modify  | 0.28474    | 0.28474    | 0.28474    |   0.0 |  2.48
Other   |            | 0.0378     |            |       |  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:      128160.0 ave      128160 max      128160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128160
Ave neighs/atom = 64.080000
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 = 273.174586690595, Press = 1.18360670516596
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 
   45000   -17655.016   -17655.016   -17724.401   -17724.401    268.52729    268.52729    31781.499    31781.499   -2144.3138   -2144.3138 
   46000   -17657.201   -17657.201   -17726.462   -17726.462    268.04804    268.04804    31723.008    31723.008    2947.6872    2947.6872 
Loop time of 11.46 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.539 ns/day, 3.183 hours/ns, 87.260 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    | 11.075     | 11.075     | 11.075     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065175   | 0.065175   | 0.065175   |   0.0 |  0.57
Output  | 9.1564e-05 | 9.1564e-05 | 9.1564e-05 |   0.0 |  0.00
Modify  | 0.28228    | 0.28228    | 0.28228    |   0.0 |  2.46
Other   |            | 0.03775    |            |       |  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:      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 = 273.188104140617, Press = 1.71662176422291
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 
   46000   -17657.201   -17657.201   -17726.462   -17726.462    268.04804    268.04804    31723.008    31723.008    2947.6872    2947.6872 
   47000   -17655.287   -17655.287   -17727.945   -17727.945    281.19541    281.19541    31729.841    31729.841    2240.0451    2240.0451 
Loop time of 11.4509 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.545 ns/day, 3.181 hours/ns, 87.329 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    | 11.065     | 11.065     | 11.065     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065173   | 0.065173   | 0.065173   |   0.0 |  0.57
Output  | 8.9957e-05 | 8.9957e-05 | 8.9957e-05 |   0.0 |  0.00
Modify  | 0.28253    | 0.28253    | 0.28253    |   0.0 |  2.47
Other   |            | 0.03789    |            |       |  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:      128226.0 ave      128226 max      128226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128226
Ave neighs/atom = 64.113000
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
31753.570174323

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0