# 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 3.52000077366829*${_u_distance}
variable latticeconst_converted equal 3.52000077366829*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000077366829
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2367581851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2367581851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2367581851 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_820335782779_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.237    43614.237    3457.8488    3457.8488 
    1000   -17520.749   -17520.749   -17666.952   -17666.952    282.84015    282.84015    44028.919    44028.919    1705.3051    1705.3051 
Loop time of 29.3863 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.940 ns/day, 8.163 hours/ns, 34.029 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.969     | 28.969     | 28.969     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068218   | 0.068218   | 0.068218   |   0.0 |  0.23
Output  | 0.00027972 | 0.00027972 | 0.00027972 |   0.0 |  0.00
Modify  | 0.29889    | 0.29889    | 0.29889    |   0.0 |  1.02
Other   |            | 0.04967    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17520.749   -17520.749   -17666.952   -17666.952    282.84015    282.84015    44028.919    44028.919    1705.3051    1705.3051 
    2000   -17522.574   -17522.574   -17665.763   -17665.763    277.00982    277.00982    44050.983    44050.983    544.63792    544.63792 
Loop time of 28.9808 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.981 ns/day, 8.050 hours/ns, 34.506 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    | 28.604     | 28.604     | 28.604     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062435   | 0.062435   | 0.062435   |   0.0 |  0.22
Output  | 0.00013351 | 0.00013351 | 0.00013351 |   0.0 |  0.00
Modify  | 0.27323    | 0.27323    | 0.27323    |   0.0 |  0.94
Other   |            | 0.04076    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715070.0 ave      715070 max      715070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715070
Ave neighs/atom = 178.76750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17522.574   -17522.574   -17665.763   -17665.763    277.00982    277.00982    44050.983    44050.983    544.63792    544.63792 
    3000   -17527.527   -17527.527   -17666.452   -17666.452    268.75885    268.75885    44033.028    44033.028    1288.7677    1288.7677 
Loop time of 29.0004 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.056 hours/ns, 34.482 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    | 28.627     | 28.627     | 28.627     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062029   | 0.062029   | 0.062029   |   0.0 |  0.21
Output  | 0.00013861 | 0.00013861 | 0.00013861 |   0.0 |  0.00
Modify  | 0.27115    | 0.27115    | 0.27115    |   0.0 |  0.93
Other   |            | 0.03993    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714962.0 ave      714962 max      714962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714962
Ave neighs/atom = 178.74050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17527.527   -17527.527   -17666.452   -17666.452    268.75885    268.75885    44033.028    44033.028    1288.7677    1288.7677 
    4000   -17520.444   -17520.444   -17662.709   -17662.709    275.21985    275.21985    44058.981    44058.981    548.98028    548.98028 
Loop time of 28.9733 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.982 ns/day, 8.048 hours/ns, 34.514 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    | 28.602     | 28.602     | 28.602     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062302   | 0.062302   | 0.062302   |   0.0 |  0.22
Output  | 9.2715e-05 | 9.2715e-05 | 9.2715e-05 |   0.0 |  0.00
Modify  | 0.26965    | 0.26965    | 0.26965    |   0.0 |  0.93
Other   |            | 0.03939    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715248.0 ave      715248 max      715248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715248
Ave neighs/atom = 178.81200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17520.444   -17520.444   -17662.709   -17662.709    275.21985    275.21985    44058.981    44058.981    548.98028    548.98028 
    5000   -17527.977   -17527.977   -17666.271   -17666.271    267.53839    267.53839    44052.635    44052.635    307.62027    307.62027 
Loop time of 29.0126 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.978 ns/day, 8.059 hours/ns, 34.468 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    | 28.639     | 28.639     | 28.639     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062261   | 0.062261   | 0.062261   |   0.0 |  0.21
Output  | 0.00011389 | 0.00011389 | 0.00011389 |   0.0 |  0.00
Modify  | 0.27149    | 0.27149    | 0.27149    |   0.0 |  0.94
Other   |            | 0.03936    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715178.0 ave      715178 max      715178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715178
Ave neighs/atom = 178.79450
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 = 270.729404422148, Press = -574.263121231263
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17527.977   -17527.977   -17666.271   -17666.271    267.53839    267.53839    44052.635    44052.635    307.62027    307.62027 
    6000   -17522.723   -17522.723   -17663.093   -17663.093    271.55447    271.55447    44079.296    44079.296   -710.52699   -710.52699 
Loop time of 29.0777 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.971 ns/day, 8.077 hours/ns, 34.391 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    | 28.698     | 28.698     | 28.698     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062447   | 0.062447   | 0.062447   |   0.0 |  0.21
Output  | 7.2366e-05 | 7.2366e-05 | 7.2366e-05 |   0.0 |  0.00
Modify  | 0.27782    | 0.27782    | 0.27782    |   0.0 |  0.96
Other   |            | 0.03961    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715026.0 ave      715026 max      715026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715026
Ave neighs/atom = 178.75650
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 = 273.199029896238, Press = -65.4217785587922
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17522.723   -17522.723   -17663.093   -17663.093    271.55447    271.55447    44079.296    44079.296   -710.52699   -710.52699 
    7000   -17523.933   -17523.933   -17664.323   -17664.323    271.59464    271.59464    44097.562    44097.562   -1770.0101   -1770.0101 
Loop time of 29.0647 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.973 ns/day, 8.074 hours/ns, 34.406 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    | 28.686     | 28.686     | 28.686     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062206   | 0.062206   | 0.062206   |   0.0 |  0.21
Output  | 0.00010513 | 0.00010513 | 0.00010513 |   0.0 |  0.00
Modify  | 0.27715    | 0.27715    | 0.27715    |   0.0 |  0.95
Other   |            | 0.03937    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714994.0 ave      714994 max      714994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714994
Ave neighs/atom = 178.74850
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 = 272.938592395614, Press = -31.4417027954051
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17523.933   -17523.933   -17664.323   -17664.323    271.59464    271.59464    44097.562    44097.562   -1770.0101   -1770.0101 
    8000   -17525.535   -17525.535   -17667.308   -17667.308    274.26863    274.26863    44100.478    44100.478   -2261.1149   -2261.1149 
Loop time of 29.0478 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.069 hours/ns, 34.426 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    | 28.669     | 28.669     | 28.669     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062034   | 0.062034   | 0.062034   |   0.0 |  0.21
Output  | 7.1976e-05 | 7.1976e-05 | 7.1976e-05 |   0.0 |  0.00
Modify  | 0.27733    | 0.27733    | 0.27733    |   0.0 |  0.95
Other   |            | 0.03962    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714654.0 ave      714654 max      714654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714654
Ave neighs/atom = 178.66350
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 = 273.459167488366, Press = -17.1989007647257
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17525.535   -17525.535   -17667.308   -17667.308    274.26863    274.26863    44100.478    44100.478   -2261.1149   -2261.1149 
    9000   -17521.189   -17521.189     -17663.5     -17663.5    275.30944    275.30944    44096.127    44096.127   -1437.6968   -1437.6968 
Loop time of 29.0181 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.977 ns/day, 8.061 hours/ns, 34.461 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    | 28.639     | 28.639     | 28.639     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061888   | 0.061888   | 0.061888   |   0.0 |  0.21
Output  | 0.00010407 | 0.00010407 | 0.00010407 |   0.0 |  0.00
Modify  | 0.27742    | 0.27742    | 0.27742    |   0.0 |  0.96
Other   |            | 0.03942    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714582.0 ave      714582 max      714582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714582
Ave neighs/atom = 178.64550
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 = 273.610162774541, Press = -8.79806225831353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17521.189   -17521.189     -17663.5     -17663.5    275.30944    275.30944    44096.127    44096.127   -1437.6968   -1437.6968 
   10000   -17525.862   -17525.862   -17663.734   -17663.734    266.72294    266.72294    44072.845    44072.845    -388.2778    -388.2778 
Loop time of 29.0366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.976 ns/day, 8.066 hours/ns, 34.439 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    | 28.657     | 28.657     | 28.657     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062262   | 0.062262   | 0.062262   |   0.0 |  0.21
Output  | 7.2321e-05 | 7.2321e-05 | 7.2321e-05 |   0.0 |  0.00
Modify  | 0.27738    | 0.27738    | 0.27738    |   0.0 |  0.96
Other   |            | 0.03961    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714534.0 ave      714534 max      714534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714534
Ave neighs/atom = 178.63350
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 = 273.434660680577, Press = -3.35152951164789
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17525.862   -17525.862   -17663.734   -17663.734    266.72294    266.72294    44072.845    44072.845    -388.2778    -388.2778 
   11000   -17522.579   -17522.579   -17662.369   -17662.369    270.43422    270.43422    44073.069    44073.069   -299.07202   -299.07202 
Loop time of 29.0329 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.976 ns/day, 8.065 hours/ns, 34.444 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    | 28.654     | 28.654     | 28.654     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062211   | 0.062211   | 0.062211   |   0.0 |  0.21
Output  | 0.00010462 | 0.00010462 | 0.00010462 |   0.0 |  0.00
Modify  | 0.27693    | 0.27693    | 0.27693    |   0.0 |  0.95
Other   |            | 0.03946    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714800.0 ave      714800 max      714800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714800
Ave neighs/atom = 178.70000
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 = 273.442980822346, Press = -2.64901283449129
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17522.579   -17522.579   -17662.369   -17662.369    270.43422    270.43422    44073.069    44073.069   -299.07202   -299.07202 
   12000   -17526.787   -17526.787   -17666.034   -17666.034    269.38375    269.38375    44057.278    44057.278    36.873824    36.873824 
Loop time of 29.0031 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.056 hours/ns, 34.479 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    | 28.624     | 28.624     | 28.624     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062195   | 0.062195   | 0.062195   |   0.0 |  0.21
Output  | 7.102e-05  | 7.102e-05  | 7.102e-05  |   0.0 |  0.00
Modify  | 0.27706    | 0.27706    | 0.27706    |   0.0 |  0.96
Other   |            | 0.03937    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715220.0 ave      715220 max      715220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715220
Ave neighs/atom = 178.80500
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 = 273.421785662343, Press = 2.31500312344272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17526.787   -17526.787   -17666.034   -17666.034    269.38375    269.38375    44057.278    44057.278    36.873824    36.873824 
   13000     -17523.3     -17523.3   -17664.238   -17664.238    272.65333    272.65333    44054.548    44054.548    482.85276    482.85276 
Loop time of 29.0017 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.056 hours/ns, 34.481 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    | 28.623     | 28.623     | 28.623     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062102   | 0.062102   | 0.062102   |   0.0 |  0.21
Output  | 0.00010531 | 0.00010531 | 0.00010531 |   0.0 |  0.00
Modify  | 0.27669    | 0.27669    | 0.27669    |   0.0 |  0.95
Other   |            | 0.03933    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715096.0 ave      715096 max      715096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715096
Ave neighs/atom = 178.77400
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 = 273.37575854239, Press = 4.25736404507264
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -17523.3     -17523.3   -17664.238   -17664.238    272.65333    272.65333    44054.548    44054.548    482.85276    482.85276 
   14000   -17525.697   -17525.697   -17668.887   -17668.887    277.01119    277.01119    44033.099    44033.099    786.12735    786.12735 
Loop time of 29.0256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.977 ns/day, 8.063 hours/ns, 34.452 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    | 28.647     | 28.647     | 28.647     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061901   | 0.061901   | 0.061901   |   0.0 |  0.21
Output  | 7.104e-05  | 7.104e-05  | 7.104e-05  |   0.0 |  0.00
Modify  | 0.27683    | 0.27683    | 0.27683    |   0.0 |  0.95
Other   |            | 0.03945    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715256.0 ave      715256 max      715256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715256
Ave neighs/atom = 178.81400
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 = 273.39459158651, Press = 1.98602326320662
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17525.697   -17525.697   -17668.887   -17668.887    277.01119    277.01119    44033.099    44033.099    786.12735    786.12735 
   15000   -17518.579   -17518.579    -17663.32    -17663.32    280.00986    280.00986    44042.063    44042.063    1309.3932    1309.3932 
Loop time of 29.0405 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.067 hours/ns, 34.435 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    | 28.662     | 28.662     | 28.662     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062031   | 0.062031   | 0.062031   |   0.0 |  0.21
Output  | 0.00010624 | 0.00010624 | 0.00010624 |   0.0 |  0.00
Modify  | 0.27717    | 0.27717    | 0.27717    |   0.0 |  0.95
Other   |            | 0.03939    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715530.0 ave      715530 max      715530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715530
Ave neighs/atom = 178.88250
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 = 273.511571634589, Press = -0.112695285671352
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17518.579   -17518.579    -17663.32    -17663.32    280.00986    280.00986    44042.063    44042.063    1309.3932    1309.3932 
   16000   -17523.906   -17523.906   -17666.271   -17666.271    275.41535    275.41535     44053.77     44053.77    159.35527    159.35527 
Loop time of 28.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.980 ns/day, 8.054 hours/ns, 34.490 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    | 28.615     | 28.615     | 28.615     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062209   | 0.062209   | 0.062209   |   0.0 |  0.21
Output  | 7.1008e-05 | 7.1008e-05 | 7.1008e-05 |   0.0 |  0.00
Modify  | 0.27702    | 0.27702    | 0.27702    |   0.0 |  0.96
Other   |            | 0.03931    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715412.0 ave      715412 max      715412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715412
Ave neighs/atom = 178.85300
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 = 273.515109128163, Press = -1.91257087639922
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17523.906   -17523.906   -17666.271   -17666.271    275.41535    275.41535     44053.77     44053.77    159.35527    159.35527 
   17000    -17526.41    -17526.41   -17665.282   -17665.282    268.65635    268.65635    44046.277    44046.277     635.5568     635.5568 
Loop time of 29.0611 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.973 ns/day, 8.073 hours/ns, 34.410 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    | 28.681     | 28.681     | 28.681     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062292   | 0.062292   | 0.062292   |   0.0 |  0.21
Output  | 0.00010604 | 0.00010604 | 0.00010604 |   0.0 |  0.00
Modify  | 0.27782    | 0.27782    | 0.27782    |   0.0 |  0.96
Other   |            | 0.03968    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715396.0 ave      715396 max      715396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715396
Ave neighs/atom = 178.84900
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 = 273.42803987919, Press = -2.31606476829235
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17526.41    -17526.41   -17665.282   -17665.282    268.65635    268.65635    44046.277    44046.277     635.5568     635.5568 
   18000    -17522.19    -17522.19   -17664.235   -17664.235    274.79449    274.79449     44055.46     44055.46    314.93495    314.93495 
Loop time of 28.8809 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.625 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    | 28.517     | 28.517     | 28.517     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059106   | 0.059106   | 0.059106   |   0.0 |  0.20
Output  | 7.3233e-05 | 7.3233e-05 | 7.3233e-05 |   0.0 |  0.00
Modify  | 0.26791    | 0.26791    | 0.26791    |   0.0 |  0.93
Other   |            | 0.03682    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715382.0 ave      715382 max      715382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715382
Ave neighs/atom = 178.84550
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 = 273.310009410414, Press = -1.60088654230191
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17522.19    -17522.19   -17664.235   -17664.235    274.79449    274.79449     44055.46     44055.46    314.93495    314.93495 
   19000   -17528.099   -17528.099   -17667.369   -17667.369    269.42653    269.42653    44041.933    44041.933     548.6797     548.6797 
Loop time of 28.8945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.026 hours/ns, 34.609 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    | 28.531     | 28.531     | 28.531     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059186   | 0.059186   | 0.059186   |   0.0 |  0.20
Output  | 0.00010796 | 0.00010796 | 0.00010796 |   0.0 |  0.00
Modify  | 0.26781    | 0.26781    | 0.26781    |   0.0 |  0.93
Other   |            | 0.03645    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715464.0 ave      715464 max      715464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715464
Ave neighs/atom = 178.86600
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 = 273.298701481902, Press = -0.915469194821002
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17528.099   -17528.099   -17667.369   -17667.369    269.42653    269.42653    44041.933    44041.933     548.6797     548.6797 
   20000    -17521.49    -17521.49   -17663.302   -17663.302    274.34534    274.34534    44050.824    44050.824    982.54225    982.54225 
Loop time of 28.8964 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.027 hours/ns, 34.606 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    | 28.533     | 28.533     | 28.533     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059291   | 0.059291   | 0.059291   |   0.0 |  0.21
Output  | 7.2317e-05 | 7.2317e-05 | 7.2317e-05 |   0.0 |  0.00
Modify  | 0.2681     | 0.2681     | 0.2681     |   0.0 |  0.93
Other   |            | 0.03639    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715640.0 ave      715640 max      715640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715640
Ave neighs/atom = 178.91000
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 = 273.233997238515, Press = -2.0838797399272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17521.49    -17521.49   -17663.302   -17663.302    274.34534    274.34534    44050.824    44050.824    982.54225    982.54225 
   21000   -17526.678   -17526.678   -17667.306   -17667.306    272.05396    272.05396    44031.159    44031.159    1195.6791    1195.6791 
Loop time of 28.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.989 ns/day, 8.030 hours/ns, 34.593 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    | 28.543     | 28.543     | 28.543     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059726   | 0.059726   | 0.059726   |   0.0 |  0.21
Output  | 0.00010799 | 0.00010799 | 0.00010799 |   0.0 |  0.00
Modify  | 0.26821    | 0.26821    | 0.26821    |   0.0 |  0.93
Other   |            | 0.03665    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715288.0 ave      715288 max      715288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715288
Ave neighs/atom = 178.82200
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 = 273.16972190158, Press = -2.24572127121179
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17526.678   -17526.678   -17667.306   -17667.306    272.05396    272.05396    44031.159    44031.159    1195.6791    1195.6791 
   22000   -17524.329   -17524.329   -17667.796   -17667.796    277.54485    277.54485    44034.578    44034.578    1160.1953    1160.1953 
Loop time of 28.8921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.026 hours/ns, 34.612 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    | 28.528     | 28.528     | 28.528     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059379   | 0.059379   | 0.059379   |   0.0 |  0.21
Output  | 7.3447e-05 | 7.3447e-05 | 7.3447e-05 |   0.0 |  0.00
Modify  | 0.26816    | 0.26816    | 0.26816    |   0.0 |  0.93
Other   |            | 0.03652    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715474.0 ave      715474 max      715474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715474
Ave neighs/atom = 178.86850
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 = 273.11792016469, Press = -3.67574829062083
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17524.329   -17524.329   -17667.796   -17667.796    277.54485    277.54485    44034.578    44034.578    1160.1953    1160.1953 
   23000   -17524.116   -17524.116   -17667.411   -17667.411    277.21267    277.21267    44041.836    44041.836    792.16929    792.16929 
Loop time of 28.9109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.988 ns/day, 8.031 hours/ns, 34.589 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    | 28.548     | 28.548     | 28.548     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059085   | 0.059085   | 0.059085   |   0.0 |  0.20
Output  | 0.00010536 | 0.00010536 | 0.00010536 |   0.0 |  0.00
Modify  | 0.26764    | 0.26764    | 0.26764    |   0.0 |  0.93
Other   |            | 0.03604    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715406.0 ave      715406 max      715406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715406
Ave neighs/atom = 178.85150
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 = 273.066521854561, Press = -4.50475558444896
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17524.116   -17524.116   -17667.411   -17667.411    277.21267    277.21267    44041.836    44041.836    792.16929    792.16929 
   24000   -17525.567   -17525.567   -17665.853   -17665.853    271.39211    271.39211    44050.138    44050.138    561.37806    561.37806 
Loop time of 28.9061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.989 ns/day, 8.029 hours/ns, 34.595 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    | 28.544     | 28.544     | 28.544     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059291   | 0.059291   | 0.059291   |   0.0 |  0.21
Output  | 7.0664e-05 | 7.0664e-05 | 7.0664e-05 |   0.0 |  0.00
Modify  | 0.26736    | 0.26736    | 0.26736    |   0.0 |  0.92
Other   |            | 0.03564    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715102.0 ave      715102 max      715102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715102
Ave neighs/atom = 178.77550
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 = 273.085087977622, Press = -3.9704728117598
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17525.567   -17525.567   -17665.853   -17665.853    271.39211    271.39211    44050.138    44050.138    561.37806    561.37806 
   25000   -17525.802   -17525.802   -17664.944   -17664.944    269.18024    269.18024    44053.504    44053.504    322.38862    322.38862 
Loop time of 28.9067 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.989 ns/day, 8.030 hours/ns, 34.594 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    | 28.544     | 28.544     | 28.544     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059062   | 0.059062   | 0.059062   |   0.0 |  0.20
Output  | 0.00010424 | 0.00010424 | 0.00010424 |   0.0 |  0.00
Modify  | 0.26722    | 0.26722    | 0.26722    |   0.0 |  0.92
Other   |            | 0.03579    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715182.0 ave      715182 max      715182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715182
Ave neighs/atom = 178.79550
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 = 272.982078298813, Press = -2.15201515741769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17525.802   -17525.802   -17664.944   -17664.944    269.18024    269.18024    44053.504    44053.504    322.38862    322.38862 
   26000   -17526.148   -17526.148   -17665.075   -17665.075    268.76394    268.76394    44062.772    44062.772   -131.53522   -131.53522 
Loop time of 28.8944 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.026 hours/ns, 34.609 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    | 28.532     | 28.532     | 28.532     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05946    | 0.05946    | 0.05946    |   0.0 |  0.21
Output  | 7.2133e-05 | 7.2133e-05 | 7.2133e-05 |   0.0 |  0.00
Modify  | 0.267      | 0.267      | 0.267      |   0.0 |  0.92
Other   |            | 0.03571    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715358.0 ave      715358 max      715358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715358
Ave neighs/atom = 178.83950
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 = 273.011884663385, Press = -1.76189073998926
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17526.148   -17526.148   -17665.075   -17665.075    268.76394    268.76394    44062.772    44062.772   -131.53522   -131.53522 
   27000   -17520.229   -17520.229   -17661.971   -17661.971    274.20972    274.20972    44075.507    44075.507   -264.87879   -264.87879 
Loop time of 28.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.993 ns/day, 8.018 hours/ns, 34.644 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    | 28.503     | 28.503     | 28.503     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059131   | 0.059131   | 0.059131   |   0.0 |  0.20
Output  | 9.7252e-05 | 9.7252e-05 | 9.7252e-05 |   0.0 |  0.00
Modify  | 0.267      | 0.267      | 0.267      |   0.0 |  0.93
Other   |            | 0.03567    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715012.0 ave      715012 max      715012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715012
Ave neighs/atom = 178.75300
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 = 273.080274461345, Press = -1.94662408185077
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17520.229   -17520.229   -17661.971   -17661.971    274.20972    274.20972    44075.507    44075.507   -264.87879   -264.87879 
   28000   -17527.061   -17527.061   -17666.097   -17666.097    268.97364    268.97364    44086.418    44086.418   -1240.2915   -1240.2915 
Loop time of 28.8854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.991 ns/day, 8.024 hours/ns, 34.620 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    | 28.523     | 28.523     | 28.523     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059296   | 0.059296   | 0.059296   |   0.0 |  0.21
Output  | 7.2139e-05 | 7.2139e-05 | 7.2139e-05 |   0.0 |  0.00
Modify  | 0.26732    | 0.26732    | 0.26732    |   0.0 |  0.93
Other   |            | 0.03567    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      715098.0 ave      715098 max      715098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715098
Ave neighs/atom = 178.77450
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 = 273.118200536282, Press = -1.8445851232333
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17527.061   -17527.061   -17666.097   -17666.097    268.97364    268.97364    44086.418    44086.418   -1240.2915   -1240.2915 
   29000    -17524.13    -17524.13   -17665.354   -17665.354    273.20626    273.20626     44094.51     44094.51   -1623.5532   -1623.5532 
Loop time of 28.8663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.993 ns/day, 8.018 hours/ns, 34.642 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    | 28.505     | 28.505     | 28.505     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059094   | 0.059094   | 0.059094   |   0.0 |  0.20
Output  | 7.0488e-05 | 7.0488e-05 | 7.0488e-05 |   0.0 |  0.00
Modify  | 0.26706    | 0.26706    | 0.26706    |   0.0 |  0.93
Other   |            | 0.03556    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714632.0 ave      714632 max      714632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714632
Ave neighs/atom = 178.65800
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 = 273.082572130599, Press = -1.38961482128364
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17524.13    -17524.13   -17665.354   -17665.354    273.20626    273.20626     44094.51     44094.51   -1623.5532   -1623.5532 
   30000   -17522.393   -17522.393   -17663.269   -17663.269    272.53435    272.53435    44095.677    44095.677   -1425.1857   -1425.1857 
Loop time of 28.8795 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.627 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    | 28.518     | 28.518     | 28.518     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059114   | 0.059114   | 0.059114   |   0.0 |  0.20
Output  | 0.0001053  | 0.0001053  | 0.0001053  |   0.0 |  0.00
Modify  | 0.26701    | 0.26701    | 0.26701    |   0.0 |  0.92
Other   |            | 0.03565    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714694.0 ave      714694 max      714694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714694
Ave neighs/atom = 178.67350
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 = 273.023567226393, Press = -1.62733831087752
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17522.393   -17522.393   -17663.269   -17663.269    272.53435    272.53435    44095.677    44095.677   -1425.1857   -1425.1857 
   31000   -17525.066   -17525.066   -17665.133   -17665.133    270.97028    270.97028    44110.101    44110.101   -2248.0146   -2248.0146 
Loop time of 28.8688 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.993 ns/day, 8.019 hours/ns, 34.639 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    | 28.507     | 28.507     | 28.507     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059117   | 0.059117   | 0.059117   |   0.0 |  0.20
Output  | 7.01e-05   | 7.01e-05   | 7.01e-05   |   0.0 |  0.00
Modify  | 0.26715    | 0.26715    | 0.26715    |   0.0 |  0.93
Other   |            | 0.03556    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714892.0 ave      714892 max      714892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714892
Ave neighs/atom = 178.72300
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 = 273.027079062666, Press = -1.23687068179
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17525.066   -17525.066   -17665.133   -17665.133    270.97028    270.97028    44110.101    44110.101   -2248.0146   -2248.0146 
   32000   -17522.127   -17522.127   -17664.785   -17664.785    275.98191    275.98191    44118.175    44118.175   -2962.2857   -2962.2857 
Loop time of 28.8446 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.012 hours/ns, 34.668 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    | 28.483     | 28.483     | 28.483     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059086   | 0.059086   | 0.059086   |   0.0 |  0.20
Output  | 0.0001027  | 0.0001027  | 0.0001027  |   0.0 |  0.00
Modify  | 0.26649    | 0.26649    | 0.26649    |   0.0 |  0.92
Other   |            | 0.03552    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714260.0 ave      714260 max      714260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714260
Ave neighs/atom = 178.56500
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 = 273.026671919357, Press = 0.245204313932803
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17522.127   -17522.127   -17664.785   -17664.785    275.98191    275.98191    44118.175    44118.175   -2962.2857   -2962.2857 
   33000   -17524.237   -17524.237   -17667.005   -17667.005    276.19518    276.19518    44098.153    44098.153   -1883.8613   -1883.8613 
Loop time of 28.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.004 hours/ns, 34.705 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    | 28.453     | 28.453     | 28.453     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058952   | 0.058952   | 0.058952   |   0.0 |  0.20
Output  | 6.4416e-05 | 6.4416e-05 | 6.4416e-05 |   0.0 |  0.00
Modify  | 0.26639    | 0.26639    | 0.26639    |   0.0 |  0.92
Other   |            | 0.03553    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      714468.0 ave      714468 max      714468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714468
Ave neighs/atom = 178.61700
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
44061.0212099415

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0