# 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 3.532111041247845*${_u_distance}
variable latticeconst_converted equal 3.532111041247845*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.53211104124785
Lattice spacing in x,y,z = 3.5321110 3.5321110 3.5321110
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 (35.321110 35.321110 35.321110)
  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 (35.321110 35.321110 35.321110)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_001
pair_coeff * * Li
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44065.9406253475    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44065.9406253475*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44065.9406253475 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_427397414195_001#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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3231.3671   -3231.3671   -3296.7787   -3296.7787       253.15       253.15    44065.941    44065.941    1585.5199    1585.5199 
    1000   -3156.1398   -3156.1398   -3225.1209   -3225.1209    266.96392    266.96392    44376.047    44376.047    107.26964    107.26964 
Loop time of 177.913 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.486 ns/day, 49.420 hours/ns, 5.621 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.06     | 177.06     | 177.06     |   0.0 | 99.52
Neigh   | 0.36853    | 0.36853    | 0.36853    |   0.0 |  0.21
Comm    | 0.088648   | 0.088648   | 0.088648   |   0.0 |  0.05
Output  | 0.000201   | 0.000201   | 0.000201   |   0.0 |  0.00
Modify  | 0.3391     | 0.3391     | 0.3391     |   0.0 |  0.19
Other   |            | 0.05479    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3313.00 ave        3313 max        3313 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:      121008.0 ave      121008 max      121008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121008
Ave neighs/atom = 60.504000
Neighbor list builds = 17
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3156.1398   -3156.1398   -3225.1209   -3225.1209    266.96392    266.96392    44376.047    44376.047    107.26964    107.26964 
    2000   -3162.6248   -3162.6248   -3226.6085   -3226.6085    247.62377    247.62377    44280.852    44280.852    191.00014    191.00014 
Loop time of 175.871 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.853 hours/ns, 5.686 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    | 174.96     | 174.96     | 174.96     |   0.0 | 99.48
Neigh   | 0.43468    | 0.43468    | 0.43468    |   0.0 |  0.25
Comm    | 0.089882   | 0.089882   | 0.089882   |   0.0 |  0.05
Output  | 0.00019166 | 0.00019166 | 0.00019166 |   0.0 |  0.00
Modify  | 0.33331    | 0.33331    | 0.33331    |   0.0 |  0.19
Other   |            | 0.05439    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3273.00 ave        3273 max        3273 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:      121034.0 ave      121034 max      121034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121034
Ave neighs/atom = 60.517000
Neighbor list builds = 20
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3162.6248   -3162.6248   -3226.6085   -3226.6085    247.62377    247.62377    44280.852    44280.852    191.00014    191.00014 
    3000   -3157.0769   -3157.0769   -3224.7013   -3224.7013    261.71358    261.71358    44539.765    44539.765    -313.5942    -313.5942 
Loop time of 175.407 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.724 hours/ns, 5.701 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    | 174.49     | 174.49     | 174.49     |   0.0 | 99.48
Neigh   | 0.43491    | 0.43491    | 0.43491    |   0.0 |  0.25
Comm    | 0.089626   | 0.089626   | 0.089626   |   0.0 |  0.05
Output  | 0.000221   | 0.000221   | 0.000221   |   0.0 |  0.00
Modify  | 0.33302    | 0.33302    | 0.33302    |   0.0 |  0.19
Other   |            | 0.05434    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3313.00 ave        3313 max        3313 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:      120862.0 ave      120862 max      120862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120862
Ave neighs/atom = 60.431000
Neighbor list builds = 20
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3157.0769   -3157.0769   -3224.7013   -3224.7013    261.71358    261.71358    44539.765    44539.765    -313.5942    -313.5942 
    4000   -3161.8119   -3161.8119   -3225.6772   -3225.6772    247.16522    247.16522    44264.072    44264.072    257.59289    257.59289 
Loop time of 175.544 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.762 hours/ns, 5.697 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    | 174.63     | 174.63     | 174.63     |   0.0 | 99.48
Neigh   | 0.43493    | 0.43493    | 0.43493    |   0.0 |  0.25
Comm    | 0.08969    | 0.08969    | 0.08969    |   0.0 |  0.05
Output  | 0.0001904  | 0.0001904  | 0.0001904  |   0.0 |  0.00
Modify  | 0.33405    | 0.33405    | 0.33405    |   0.0 |  0.19
Other   |            | 0.05394    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      120964.0 ave      120964 max      120964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120964
Ave neighs/atom = 60.482000
Neighbor list builds = 20
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3161.8119   -3161.8119   -3225.6772   -3225.6772    247.16522    247.16522    44264.072    44264.072    257.59289    257.59289 
    5000     -3158.67     -3158.67   -3224.1998   -3224.1998    253.60685    253.60685    44534.749    44534.749   -301.63495   -301.63495 
Loop time of 175.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.861 hours/ns, 5.685 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    | 174.98     | 174.98     | 174.98     |   0.0 | 99.48
Neigh   | 0.43592    | 0.43592    | 0.43592    |   0.0 |  0.25
Comm    | 0.089602   | 0.089602   | 0.089602   |   0.0 |  0.05
Output  | 0.00015595 | 0.00015595 | 0.00015595 |   0.0 |  0.00
Modify  | 0.33645    | 0.33645    | 0.33645    |   0.0 |  0.19
Other   |            | 0.05447    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3309.00 ave        3309 max        3309 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:      120802.0 ave      120802 max      120802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120802
Ave neighs/atom = 60.401000
Neighbor list builds = 20
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 = 258.001688214263, Press = -118.593297378888
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     -3158.67     -3158.67   -3224.1998   -3224.1998    253.60685    253.60685    44534.749    44534.749   -301.63495   -301.63495 
    6000   -3159.4253   -3159.4253   -3225.2311   -3225.2311    254.67553    254.67553    44398.265    44398.265   -46.728159   -46.728159 
Loop time of 175.644 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.790 hours/ns, 5.693 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    | 174.69     | 174.69     | 174.69     |   0.0 | 99.46
Neigh   | 0.45842    | 0.45842    | 0.45842    |   0.0 |  0.26
Comm    | 0.090147   | 0.090147   | 0.090147   |   0.0 |  0.05
Output  | 0.00019064 | 0.00019064 | 0.00019064 |   0.0 |  0.00
Modify  | 0.35088    | 0.35088    | 0.35088    |   0.0 |  0.20
Other   |            | 0.05408    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3331.00 ave        3331 max        3331 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:      120896.0 ave      120896 max      120896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120896
Ave neighs/atom = 60.448000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.891638628911, Press = -51.7470700520682
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3159.4253   -3159.4253   -3225.2311   -3225.2311    254.67553    254.67553    44398.265    44398.265   -46.728159   -46.728159 
    7000   -3159.8417   -3159.8417   -3225.7664   -3225.7664    255.13542    255.13542    44273.369    44273.369    241.86056    241.86056 
Loop time of 175.783 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.829 hours/ns, 5.689 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    | 174.81     | 174.81     | 174.81     |   0.0 | 99.45
Neigh   | 0.4798     | 0.4798     | 0.4798     |   0.0 |  0.27
Comm    | 0.090633   | 0.090633   | 0.090633   |   0.0 |  0.05
Output  | 0.00018989 | 0.00018989 | 0.00018989 |   0.0 |  0.00
Modify  | 0.35047    | 0.35047    | 0.35047    |   0.0 |  0.20
Other   |            | 0.05389    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3391.00 ave        3391 max        3391 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:      121012.0 ave      121012 max      121012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121012
Ave neighs/atom = 60.506000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.463420828172, Press = -3.53565977313779
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3159.8417   -3159.8417   -3225.7664   -3225.7664    255.13542    255.13542    44273.369    44273.369    241.86056    241.86056 
    8000   -3155.9792   -3155.9792   -3223.1753   -3223.1753    260.05556    260.05556    44761.958    44761.958    -849.5963    -849.5963 
Loop time of 175.638 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.788 hours/ns, 5.694 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    | 174.71     | 174.71     | 174.71     |   0.0 | 99.47
Neigh   | 0.4353     | 0.4353     | 0.4353     |   0.0 |  0.25
Comm    | 0.090186   | 0.090186   | 0.090186   |   0.0 |  0.05
Output  | 0.00015722 | 0.00015722 | 0.00015722 |   0.0 |  0.00
Modify  | 0.34997    | 0.34997    | 0.34997    |   0.0 |  0.20
Other   |            | 0.05407    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3287.00 ave        3287 max        3287 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:      120700.0 ave      120700 max      120700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120700
Ave neighs/atom = 60.350000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.406533889791, Press = -10.5118268678313
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3155.9792   -3155.9792   -3223.1753   -3223.1753    260.05556    260.05556    44761.958    44761.958    -849.5963    -849.5963 
    9000   -3155.7805   -3155.7805   -3222.9822   -3222.9822    260.07742    260.07742    44197.705    44197.705    605.58682    605.58682 
Loop time of 175.528 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.758 hours/ns, 5.697 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    | 174.58     | 174.58     | 174.58     |   0.0 | 99.46
Neigh   | 0.45773    | 0.45773    | 0.45773    |   0.0 |  0.26
Comm    | 0.090463   | 0.090463   | 0.090463   |   0.0 |  0.05
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.34996    | 0.34996    | 0.34996    |   0.0 |  0.20
Other   |            | 0.05429    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3353.00 ave        3353 max        3353 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:      121278.0 ave      121278 max      121278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121278
Ave neighs/atom = 60.639000
Neighbor list builds = 21
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 = 254.046367787068, Press = -10.1528057245175
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3155.7805   -3155.7805   -3222.9822   -3222.9822    260.07742    260.07742    44197.705    44197.705    605.58682    605.58682 
   10000   -3160.3328   -3160.3328   -3225.9027   -3225.9027    253.76211    253.76211    44405.156    44405.156   -125.49139   -125.49139 
Loop time of 175.909 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.864 hours/ns, 5.685 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    | 174.96     | 174.96     | 174.96     |   0.0 | 99.46
Neigh   | 0.45706    | 0.45706    | 0.45706    |   0.0 |  0.26
Comm    | 0.090238   | 0.090238   | 0.090238   |   0.0 |  0.05
Output  | 0.00015471 | 0.00015471 | 0.00015471 |   0.0 |  0.00
Modify  | 0.34992    | 0.34992    | 0.34992    |   0.0 |  0.20
Other   |            | 0.05409    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3303.00 ave        3303 max        3303 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:      121082.0 ave      121082 max      121082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121082
Ave neighs/atom = 60.541000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.966413223431, Press = 0.690210315357157
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3160.3328   -3160.3328   -3225.9027   -3225.9027    253.76211    253.76211    44405.156    44405.156   -125.49139   -125.49139 
   11000   -3160.5394   -3160.5394   -3226.4813   -3226.4813    255.20179    255.20179    44450.264    44450.264   -218.78164   -218.78164 
Loop time of 175.38 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.717 hours/ns, 5.702 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    | 174.45     | 174.45     | 174.45     |   0.0 | 99.47
Neigh   | 0.43535    | 0.43535    | 0.43535    |   0.0 |  0.25
Comm    | 0.089773   | 0.089773   | 0.089773   |   0.0 |  0.05
Output  | 0.00015338 | 0.00015338 | 0.00015338 |   0.0 |  0.00
Modify  | 0.34981    | 0.34981    | 0.34981    |   0.0 |  0.20
Other   |            | 0.05452    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3334.00 ave        3334 max        3334 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:      120842.0 ave      120842 max      120842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120842
Ave neighs/atom = 60.421000
Neighbor list builds = 20
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 = 254.107379656469, Press = -6.00119009241993
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3160.5394   -3160.5394   -3226.4813   -3226.4813    255.20179    255.20179    44450.264    44450.264   -218.78164   -218.78164 
   12000    -3157.423    -3157.423   -3224.5051   -3224.5051    259.61456    259.61456    44277.368    44277.368    363.83177    363.83177 
Loop time of 175.765 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.824 hours/ns, 5.689 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.79     | 174.79     | 174.79     |   0.0 | 99.45
Neigh   | 0.47794    | 0.47794    | 0.47794    |   0.0 |  0.27
Comm    | 0.090614   | 0.090614   | 0.090614   |   0.0 |  0.05
Output  | 0.0001556  | 0.0001556  | 0.0001556  |   0.0 |  0.00
Modify  | 0.35025    | 0.35025    | 0.35025    |   0.0 |  0.20
Other   |            | 0.05443    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3323.00 ave        3323 max        3323 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:      121206.0 ave      121206 max      121206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121206
Ave neighs/atom = 60.603000
Neighbor list builds = 22
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 = 254.037110946581, Press = -0.718229074470963
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -3157.423    -3157.423   -3224.5051   -3224.5051    259.61456    259.61456    44277.368    44277.368    363.83177    363.83177 
   13000   -3160.9018   -3160.9018   -3226.3032   -3226.3032    253.11035    253.11035    44416.058    44416.058   -168.76423   -168.76423 
Loop time of 175.466 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.741 hours/ns, 5.699 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.54     | 174.54     | 174.54     |   0.0 | 99.47
Neigh   | 0.43562    | 0.43562    | 0.43562    |   0.0 |  0.25
Comm    | 0.089762   | 0.089762   | 0.089762   |   0.0 |  0.05
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.35034    | 0.35034    | 0.35034    |   0.0 |  0.20
Other   |            | 0.05435    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3302.00 ave        3302 max        3302 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:      120942.0 ave      120942 max      120942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120942
Ave neighs/atom = 60.471000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.900464162389, Press = -2.69098630805689
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3160.9018   -3160.9018   -3226.3032   -3226.3032    253.11035    253.11035    44416.058    44416.058   -168.76423   -168.76423 
   14000   -3156.3734   -3156.3734   -3224.0454   -3224.0454    261.89791    261.89791    44227.328    44227.328    496.63601    496.63601 
Loop time of 175.445 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.735 hours/ns, 5.700 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    | 174.49     | 174.49     | 174.49     |   0.0 | 99.46
Neigh   | 0.45732    | 0.45732    | 0.45732    |   0.0 |  0.26
Comm    | 0.090061   | 0.090061   | 0.090061   |   0.0 |  0.05
Output  | 0.00015518 | 0.00015518 | 0.00015518 |   0.0 |  0.00
Modify  | 0.35009    | 0.35009    | 0.35009    |   0.0 |  0.20
Other   |            | 0.05392    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3366.00 ave        3366 max        3366 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:      121110.0 ave      121110 max      121110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121110
Ave neighs/atom = 60.555000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.973425955347, Press = -1.20474613901227
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3156.3734   -3156.3734   -3224.0454   -3224.0454    261.89791    261.89791    44227.328    44227.328    496.63601    496.63601 
   15000   -3158.8411   -3158.8411   -3224.3632   -3224.3632    253.57752    253.57752    44688.128    44688.128   -796.42556   -796.42556 
Loop time of 175.485 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.746 hours/ns, 5.699 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    | 174.55     | 174.55     | 174.55     |   0.0 | 99.47
Neigh   | 0.43565    | 0.43565    | 0.43565    |   0.0 |  0.25
Comm    | 0.089479   | 0.089479   | 0.089479   |   0.0 |  0.05
Output  | 0.00015561 | 0.00015561 | 0.00015561 |   0.0 |  0.00
Modify  | 0.35068    | 0.35068    | 0.35068    |   0.0 |  0.20
Other   |            | 0.05423    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3292.00 ave        3292 max        3292 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:      120832.0 ave      120832 max      120832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120832
Ave neighs/atom = 60.416000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.767014305397, Press = 0.747832288361095
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3158.8411   -3158.8411   -3224.3632   -3224.3632    253.57752    253.57752    44688.128    44688.128   -796.42556   -796.42556 
   16000    -3159.482    -3159.482   -3224.8092   -3224.8092    252.82288    252.82288    44274.831    44274.831    287.86293    287.86293 
Loop time of 175.714 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.810 hours/ns, 5.691 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    | 174.76     | 174.76     | 174.76     |   0.0 | 99.46
Neigh   | 0.45745    | 0.45745    | 0.45745    |   0.0 |  0.26
Comm    | 0.09041    | 0.09041    | 0.09041    |   0.0 |  0.05
Output  | 0.00015458 | 0.00015458 | 0.00015458 |   0.0 |  0.00
Modify  | 0.35101    | 0.35101    | 0.35101    |   0.0 |  0.20
Other   |            | 0.05414    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3353.00 ave        3353 max        3353 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:      121194.0 ave      121194 max      121194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121194
Ave neighs/atom = 60.597000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.549165727994, Press = -3.25056441624846
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -3159.482    -3159.482   -3224.8092   -3224.8092    252.82288    252.82288    44274.831    44274.831    287.86293    287.86293 
   17000   -3160.5944   -3160.5944    -3225.134    -3225.134     249.7749     249.7749    44378.269    44378.269    12.764893    12.764893 
Loop time of 175.824 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.840 hours/ns, 5.688 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.89     | 174.89     | 174.89     |   0.0 | 99.47
Neigh   | 0.43621    | 0.43621    | 0.43621    |   0.0 |  0.25
Comm    | 0.090271   | 0.090271   | 0.090271   |   0.0 |  0.05
Output  | 0.00019709 | 0.00019709 | 0.00019709 |   0.0 |  0.00
Modify  | 0.34973    | 0.34973    | 0.34973    |   0.0 |  0.20
Other   |            | 0.05415    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3298.00 ave        3298 max        3298 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:      120972.0 ave      120972 max      120972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120972
Ave neighs/atom = 60.486000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.565946073473, Press = 1.85729222182555
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3160.5944   -3160.5944    -3225.134    -3225.134     249.7749     249.7749    44378.269    44378.269    12.764893    12.764893 
   18000   -3157.6476   -3157.6476   -3224.2533   -3224.2533    257.77077    257.77077    44492.292    44492.292   -203.39683   -203.39683 
Loop time of 175.257 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.683 hours/ns, 5.706 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    | 174.33     | 174.33     | 174.33     |   0.0 | 99.47
Neigh   | 0.43519    | 0.43519    | 0.43519    |   0.0 |  0.25
Comm    | 0.09004    | 0.09004    | 0.09004    |   0.0 |  0.05
Output  | 0.00015561 | 0.00015561 | 0.00015561 |   0.0 |  0.00
Modify  | 0.3501     | 0.3501     | 0.3501     |   0.0 |  0.20
Other   |            | 0.05404    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3345.00 ave        3345 max        3345 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:      120928.0 ave      120928 max      120928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120928
Ave neighs/atom = 60.464000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.73238241132, Press = -2.07876253931134
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3157.6476   -3157.6476   -3224.2533   -3224.2533    257.77077    257.77077    44492.292    44492.292   -203.39683   -203.39683 
   19000   -3160.4476   -3160.4476   -3226.6669   -3226.6669    256.27554    256.27554    44319.357    44319.357    8.1579625    8.1579625 
Loop time of 175.719 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.811 hours/ns, 5.691 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.77     | 174.77     | 174.77     |   0.0 | 99.46
Neigh   | 0.45706    | 0.45706    | 0.45706    |   0.0 |  0.26
Comm    | 0.090829   | 0.090829   | 0.090829   |   0.0 |  0.05
Output  | 0.00015185 | 0.00015185 | 0.00015185 |   0.0 |  0.00
Modify  | 0.35039    | 0.35039    | 0.35039    |   0.0 |  0.20
Other   |            | 0.05424    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3370.00 ave        3370 max        3370 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:      121060.0 ave      121060 max      121060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121060
Ave neighs/atom = 60.530000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.714159887599, Press = -0.713194507716274
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3160.4476   -3160.4476   -3226.6669   -3226.6669    256.27554    256.27554    44319.357    44319.357    8.1579625    8.1579625 
   20000    -3162.117    -3162.117   -3226.6247   -3226.6247    249.65145    249.65145    44315.383    44315.383    44.295268    44.295268 
Loop time of 175.62 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.783 hours/ns, 5.694 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    | 174.67     | 174.67     | 174.67     |   0.0 | 99.46
Neigh   | 0.45712    | 0.45712    | 0.45712    |   0.0 |  0.26
Comm    | 0.090257   | 0.090257   | 0.090257   |   0.0 |  0.05
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.35053    | 0.35053    | 0.35053    |   0.0 |  0.20
Other   |            | 0.05412    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3310.00 ave        3310 max        3310 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:      121056.0 ave      121056 max      121056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121056
Ave neighs/atom = 60.528000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.747422663997, Press = 0.439524261314872
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -3162.117    -3162.117   -3226.6247   -3226.6247    249.65145    249.65145    44315.383    44315.383    44.295268    44.295268 
   21000   -3157.6746   -3157.6746   -3223.5717   -3223.5717    255.02885    255.02885    44521.906    44521.906   -273.06672   -273.06672 
Loop time of 175.514 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.754 hours/ns, 5.698 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    | 174.58     | 174.58     | 174.58     |   0.0 | 99.47
Neigh   | 0.43498    | 0.43498    | 0.43498    |   0.0 |  0.25
Comm    | 0.089972   | 0.089972   | 0.089972   |   0.0 |  0.05
Output  | 0.0001525  | 0.0001525  | 0.0001525  |   0.0 |  0.00
Modify  | 0.34985    | 0.34985    | 0.34985    |   0.0 |  0.20
Other   |            | 0.05503    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3322.00 ave        3322 max        3322 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:      120898.0 ave      120898 max      120898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120898
Ave neighs/atom = 60.449000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.633590655779, Press = -2.16723721108076
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3157.6746   -3157.6746   -3223.5717   -3223.5717    255.02885    255.02885    44521.906    44521.906   -273.06672   -273.06672 
   22000   -3162.9822   -3162.9822   -3227.3877   -3227.3877    249.25582    249.25582    44123.287    44123.287    639.78872    639.78872 
Loop time of 174.583 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.495 hours/ns, 5.728 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    | 173.66     | 173.66     | 173.66     |   0.0 | 99.47
Neigh   | 0.43218    | 0.43218    | 0.43218    |   0.0 |  0.25
Comm    | 0.088551   | 0.088551   | 0.088551   |   0.0 |  0.05
Output  | 0.00018847 | 0.00018847 | 0.00018847 |   0.0 |  0.00
Modify  | 0.34829    | 0.34829    | 0.34829    |   0.0 |  0.20
Other   |            | 0.05511    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3326.00 ave        3326 max        3326 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:      121158.0 ave      121158 max      121158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121158
Ave neighs/atom = 60.579000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.507322275174, Press = -0.615688946122761
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -3162.9822   -3162.9822   -3227.3877   -3227.3877    249.25582    249.25582    44123.287    44123.287    639.78872    639.78872 
   23000    -3159.425    -3159.425    -3225.801    -3225.801    256.88179    256.88179    44534.172    44534.172   -420.42424   -420.42424 
Loop time of 174.719 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.533 hours/ns, 5.723 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    | 173.77     | 173.77     | 173.77     |   0.0 | 99.46
Neigh   | 0.45509    | 0.45509    | 0.45509    |   0.0 |  0.26
Comm    | 0.089359   | 0.089359   | 0.089359   |   0.0 |  0.05
Output  | 0.00015387 | 0.00015387 | 0.00015387 |   0.0 |  0.00
Modify  | 0.34883    | 0.34883    | 0.34883    |   0.0 |  0.20
Other   |            | 0.05468    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3324.00 ave        3324 max        3324 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:      120838.0 ave      120838 max      120838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120838
Ave neighs/atom = 60.419000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.429299112546, Press = -0.160020989016747
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -3159.425    -3159.425    -3225.801    -3225.801    256.88179    256.88179    44534.172    44534.172   -420.42424   -420.42424 
   24000   -3160.4299   -3160.4299   -3226.0205   -3226.0205    253.84212    253.84212    44259.126    44259.126    292.99753    292.99753 
Loop time of 175.316 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.699 hours/ns, 5.704 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    | 174.39     | 174.39     | 174.39     |   0.0 | 99.47
Neigh   | 0.43317    | 0.43317    | 0.43317    |   0.0 |  0.25
Comm    | 0.089343   | 0.089343   | 0.089343   |   0.0 |  0.05
Output  | 0.00019859 | 0.00019859 | 0.00019859 |   0.0 |  0.00
Modify  | 0.35145    | 0.35145    | 0.35145    |   0.0 |  0.20
Other   |            | 0.05545    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3386.00 ave        3386 max        3386 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:      121032.0 ave      121032 max      121032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121032
Ave neighs/atom = 60.516000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.410167532016, Press = -2.50286700065413
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -3160.4299   -3160.4299   -3226.0205   -3226.0205    253.84212    253.84212    44259.126    44259.126    292.99753    292.99753 
   25000    -3161.491    -3161.491   -3226.2291   -3226.2291     250.5429     250.5429    44350.764    44350.764    17.393608    17.393608 
Loop time of 204.424 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.423 ns/day, 56.784 hours/ns, 4.892 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.33     | 203.33     | 203.33     |   0.0 | 99.46
Neigh   | 0.49694    | 0.49694    | 0.49694    |   0.0 |  0.24
Comm    | 0.10138    | 0.10138    | 0.10138    |   0.0 |  0.05
Output  | 0.00019431 | 0.00019431 | 0.00019431 |   0.0 |  0.00
Modify  | 0.43563    | 0.43563    | 0.43563    |   0.0 |  0.21
Other   |            | 0.06081    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3274.00 ave        3274 max        3274 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:      121124.0 ave      121124 max      121124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121124
Ave neighs/atom = 60.562000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.303048280045, Press = -0.454298510525136
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -3161.491    -3161.491   -3226.2291   -3226.2291     250.5429     250.5429    44350.764    44350.764    17.393608    17.393608 
   26000   -3159.0372   -3159.0372   -3223.2134   -3223.2134    248.36834    248.36834    44376.037    44376.037    60.891043    60.891043 
Loop time of 204.284 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.423 ns/day, 56.745 hours/ns, 4.895 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.21     | 203.21     | 203.21     |   0.0 | 99.47
Neigh   | 0.47201    | 0.47201    | 0.47201    |   0.0 |  0.23
Comm    | 0.10266    | 0.10266    | 0.10266    |   0.0 |  0.05
Output  | 0.00015356 | 0.00015356 | 0.00015356 |   0.0 |  0.00
Modify  | 0.44211    | 0.44211    | 0.44211    |   0.0 |  0.22
Other   |            | 0.06145    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3349.00 ave        3349 max        3349 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:      120906.0 ave      120906 max      120906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120906
Ave neighs/atom = 60.453000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.310350944641, Press = -1.22022114407577
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -3159.0372   -3159.0372   -3223.2134   -3223.2134    248.36834    248.36834    44376.037    44376.037    60.891043    60.891043 
   27000   -3160.4936   -3160.4936   -3226.3116   -3226.3116    254.72269    254.72269    44308.702    44308.702    112.80428    112.80428 
Loop time of 204.627 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.422 ns/day, 56.841 hours/ns, 4.887 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.53     | 203.53     | 203.53     |   0.0 | 99.46
Neigh   | 0.49799    | 0.49799    | 0.49799    |   0.0 |  0.24
Comm    | 0.10315    | 0.10315    | 0.10315    |   0.0 |  0.05
Output  | 0.00015565 | 0.00015565 | 0.00015565 |   0.0 |  0.00
Modify  | 0.43728    | 0.43728    | 0.43728    |   0.0 |  0.21
Other   |            | 0.06091    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3304.00 ave        3304 max        3304 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:      120994.0 ave      120994 max      120994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120994
Ave neighs/atom = 60.497000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.30170756138, Press = 0.202741772524302
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -3160.4936   -3160.4936   -3226.3116   -3226.3116    254.72269    254.72269    44308.702    44308.702    112.80428    112.80428 
   28000   -3160.0806   -3160.0806   -3225.3046   -3225.3046    252.42375    252.42375    44614.131    44614.131   -624.17475   -624.17475 
Loop time of 204.414 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.423 ns/day, 56.782 hours/ns, 4.892 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.29     | 203.29     | 203.29     |   0.0 | 99.45
Neigh   | 0.52607    | 0.52607    | 0.52607    |   0.0 |  0.26
Comm    | 0.10303    | 0.10303    | 0.10303    |   0.0 |  0.05
Output  | 0.00015491 | 0.00015491 | 0.00015491 |   0.0 |  0.00
Modify  | 0.43334    | 0.43334    | 0.43334    |   0.0 |  0.21
Other   |            | 0.06019    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3334.00 ave        3334 max        3334 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:      120746.0 ave      120746 max      120746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120746
Ave neighs/atom = 60.373000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.202330469412, Press = -1.46447447074957
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -3160.0806   -3160.0806   -3225.3046   -3225.3046    252.42375    252.42375    44614.131    44614.131   -624.17475   -624.17475 
   29000   -3156.8938   -3156.8938   -3223.9984   -3223.9984    259.70147    259.70147    44110.233    44110.233    814.75283    814.75283 
Loop time of 203.628 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.563 hours/ns, 4.911 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    | 202.53     | 202.53     | 202.53     |   0.0 | 99.46
Neigh   | 0.49666    | 0.49666    | 0.49666    |   0.0 |  0.24
Comm    | 0.10211    | 0.10211    | 0.10211    |   0.0 |  0.05
Output  | 0.00019393 | 0.00019393 | 0.00019393 |   0.0 |  0.00
Modify  | 0.4358     | 0.4358     | 0.4358     |   0.0 |  0.21
Other   |            | 0.06018    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3355.00 ave        3355 max        3355 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:      121148.0 ave      121148 max      121148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121148
Ave neighs/atom = 60.574000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1979151338, Press = -0.892614310147055
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -3156.8938   -3156.8938   -3223.9984   -3223.9984    259.70147    259.70147    44110.233    44110.233    814.75283    814.75283 
   30000   -3159.3828   -3159.3828   -3223.5592   -3223.5592    248.36959    248.36959    44473.332    44473.332   -184.68208   -184.68208 
Loop time of 199.245 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.434 ns/day, 55.346 hours/ns, 5.019 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    | 198.2      | 198.2      | 198.2      |   0.0 | 99.48
Neigh   | 0.46366    | 0.46366    | 0.46366    |   0.0 |  0.23
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.05
Output  | 0.00019106 | 0.00019106 | 0.00019106 |   0.0 |  0.00
Modify  | 0.41954    | 0.41954    | 0.41954    |   0.0 |  0.21
Other   |            | 0.05966    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3321.00 ave        3321 max        3321 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:      121026.0 ave      121026 max      121026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121026
Ave neighs/atom = 60.513000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.131992314286, Press = 0.321135518969846
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -3159.3828   -3159.3828   -3223.5592   -3223.5592    248.36959    248.36959    44473.332    44473.332   -184.68208   -184.68208 
   31000    -3160.683    -3160.683   -3226.3138   -3226.3138     253.9978     253.9978     44311.45     44311.45    102.14957    102.14957 
Loop time of 201.053 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.430 ns/day, 55.848 hours/ns, 4.974 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    | 199.97     | 199.97     | 199.97     |   0.0 | 99.46
Neigh   | 0.49548    | 0.49548    | 0.49548    |   0.0 |  0.25
Comm    | 0.10091    | 0.10091    | 0.10091    |   0.0 |  0.05
Output  | 0.00021452 | 0.00021452 | 0.00021452 |   0.0 |  0.00
Modify  | 0.42273    | 0.42273    | 0.42273    |   0.0 |  0.21
Other   |            | 0.06069    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3329.00 ave        3329 max        3329 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:      121182.0 ave      121182 max      121182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121182
Ave neighs/atom = 60.591000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.096290599239, Press = -1.73795351513
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -3160.683    -3160.683   -3226.3138   -3226.3138     253.9978     253.9978     44311.45     44311.45    102.14957    102.14957 
   32000   -3159.0756   -3159.0756   -3225.5786   -3225.5786    257.37349    257.37349    44321.109    44321.109    137.90525    137.90525 
Loop time of 203.303 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.473 hours/ns, 4.919 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.24     | 202.24     | 202.24     |   0.0 | 99.48
Neigh   | 0.47107    | 0.47107    | 0.47107    |   0.0 |  0.23
Comm    | 0.10193    | 0.10193    | 0.10193    |   0.0 |  0.05
Output  | 0.0001539  | 0.0001539  | 0.0001539  |   0.0 |  0.00
Modify  | 0.4317     | 0.4317     | 0.4317     |   0.0 |  0.21
Other   |            | 0.06073    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3330.00 ave        3330 max        3330 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:      121056.0 ave      121056 max      121056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121056
Ave neighs/atom = 60.528000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.008430505911, Press = 0.39513151852875
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -3159.0756   -3159.0756   -3225.5786   -3225.5786    257.37349    257.37349    44321.109    44321.109    137.90525    137.90525 
   33000   -3160.2737   -3160.2737    -3225.318    -3225.318    251.72816    251.72816    44457.413    44457.413   -243.57291   -243.57291 
Loop time of 184.733 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.468 ns/day, 51.315 hours/ns, 5.413 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    | 183.75     | 183.75     | 183.75     |   0.0 | 99.47
Neigh   | 0.4462     | 0.4462     | 0.4462     |   0.0 |  0.24
Comm    | 0.093966   | 0.093966   | 0.093966   |   0.0 |  0.05
Output  | 0.0001542  | 0.0001542  | 0.0001542  |   0.0 |  0.00
Modify  | 0.38512    | 0.38512    | 0.38512    |   0.0 |  0.21
Other   |            | 0.05804    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3343.00 ave        3343 max        3343 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:      121066.0 ave      121066 max      121066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121066
Ave neighs/atom = 60.533000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.012157437765, Press = -0.597869072950581
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -3160.2737   -3160.2737    -3225.318    -3225.318    251.72816    251.72816    44457.413    44457.413   -243.57291   -243.57291 
   34000   -3158.1399   -3158.1399   -3223.5829   -3223.5829    253.27098    253.27098     44383.93     44383.93    118.41106    118.41106 
Loop time of 195.908 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.441 ns/day, 54.419 hours/ns, 5.104 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    | 194.87     | 194.87     | 194.87     |   0.0 | 99.47
Neigh   | 0.46358    | 0.46358    | 0.46358    |   0.0 |  0.24
Comm    | 0.098741   | 0.098741   | 0.098741   |   0.0 |  0.05
Output  | 0.00025657 | 0.00025657 | 0.00025657 |   0.0 |  0.00
Modify  | 0.4121     | 0.4121     | 0.4121     |   0.0 |  0.21
Other   |            | 0.05963    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3342.00 ave        3342 max        3342 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:      121058.0 ave      121058 max      121058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121058
Ave neighs/atom = 60.529000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.965440886337, Press = -1.4409868961954
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -3158.1399   -3158.1399   -3223.5829   -3223.5829    253.27098    253.27098     44383.93     44383.93    118.41106    118.41106 
   35000   -3157.9172   -3157.9172   -3224.4358   -3224.4358    257.43394    257.43394    44290.024    44290.024    301.60687    301.60687 
Loop time of 203.256 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.460 hours/ns, 4.920 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    | 202.19     | 202.19     | 202.19     |   0.0 | 99.47
Neigh   | 0.47268    | 0.47268    | 0.47268    |   0.0 |  0.23
Comm    | 0.10113    | 0.10113    | 0.10113    |   0.0 |  0.05
Output  | 0.00015487 | 0.00015487 | 0.00015487 |   0.0 |  0.00
Modify  | 0.4361     | 0.4361     | 0.4361     |   0.0 |  0.21
Other   |            | 0.06032    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3362.00 ave        3362 max        3362 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:      121292.0 ave      121292 max      121292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121292
Ave neighs/atom = 60.646000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968958626898, Press = 1.40493887933058
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -3157.9172   -3157.9172   -3224.4358   -3224.4358    257.43394    257.43394    44290.024    44290.024    301.60687    301.60687 
   36000   -3162.8418   -3162.8418   -3226.5835   -3226.5835    246.68714    246.68714    44496.175    44496.175   -359.87557   -359.87557 
Loop time of 202.738 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.426 ns/day, 56.316 hours/ns, 4.932 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    | 201.65     | 201.65     | 201.65     |   0.0 | 99.46
Neigh   | 0.49488    | 0.49488    | 0.49488    |   0.0 |  0.24
Comm    | 0.10119    | 0.10119    | 0.10119    |   0.0 |  0.05
Output  | 0.00021968 | 0.00021968 | 0.00021968 |   0.0 |  0.00
Modify  | 0.43319    | 0.43319    | 0.43319    |   0.0 |  0.21
Other   |            | 0.06046    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3275.00 ave        3275 max        3275 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:      120758.0 ave      120758 max      120758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120758
Ave neighs/atom = 60.379000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.949764983699, Press = -0.86874281615918
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -3162.8418   -3162.8418   -3226.5835   -3226.5835    246.68714    246.68714    44496.175    44496.175   -359.87557   -359.87557 
   37000   -3159.0724   -3159.0724   -3225.1473   -3225.1473    255.71667    255.71667    44246.019    44246.019    366.44724    366.44724 
Loop time of 203.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.449 hours/ns, 4.921 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.12     | 202.12     | 202.12     |   0.0 | 99.46
Neigh   | 0.49776    | 0.49776    | 0.49776    |   0.0 |  0.24
Comm    | 0.10241    | 0.10241    | 0.10241    |   0.0 |  0.05
Output  | 0.00015178 | 0.00015178 | 0.00015178 |   0.0 |  0.00
Modify  | 0.43767    | 0.43767    | 0.43767    |   0.0 |  0.22
Other   |            | 0.06108    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3261.00 ave        3261 max        3261 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:      121156.0 ave      121156 max      121156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121156
Ave neighs/atom = 60.578000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.919671515504, Press = -0.226132566842831
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -3159.0724   -3159.0724   -3225.1473   -3225.1473    255.71667    255.71667    44246.019    44246.019    366.44724    366.44724 
   38000   -3158.2049   -3158.2049   -3223.9106   -3223.9106    254.28788    254.28788    44462.872    44462.872   -198.69738   -198.69738 
Loop time of 203.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.426 ns/day, 56.393 hours/ns, 4.926 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    | 201.95     | 201.95     | 201.95     |   0.0 | 99.48
Neigh   | 0.46924    | 0.46924    | 0.46924    |   0.0 |  0.23
Comm    | 0.10091    | 0.10091    | 0.10091    |   0.0 |  0.05
Output  | 0.00015274 | 0.00015274 | 0.00015274 |   0.0 |  0.00
Modify  | 0.43228    | 0.43228    | 0.43228    |   0.0 |  0.21
Other   |            | 0.06009    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3296.00 ave        3296 max        3296 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:      120976.0 ave      120976 max      120976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120976
Ave neighs/atom = 60.488000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.892794048921, Press = -0.481481596670221
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -3158.2049   -3158.2049   -3223.9106   -3223.9106    254.28788    254.28788    44462.872    44462.872   -198.69738   -198.69738 
   39000   -3160.3181   -3160.3181   -3225.2705   -3225.2705    251.37274    251.37274    44278.748    44278.748    230.98869    230.98869 
Loop time of 203.085 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.413 hours/ns, 4.924 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    | 202.02     | 202.02     | 202.02     |   0.0 | 99.47
Neigh   | 0.46991    | 0.46991    | 0.46991    |   0.0 |  0.23
Comm    | 0.10132    | 0.10132    | 0.10132    |   0.0 |  0.05
Output  | 0.00015256 | 0.00015256 | 0.00015256 |   0.0 |  0.00
Modify  | 0.43453    | 0.43453    | 0.43453    |   0.0 |  0.21
Other   |            | 0.06097    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      121170.0 ave      121170 max      121170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121170
Ave neighs/atom = 60.585000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.924541286116, Press = -0.157336674952475
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -3160.3181   -3160.3181   -3225.2705   -3225.2705    251.37274    251.37274    44278.748    44278.748    230.98869    230.98869 
   40000   -3155.2258   -3155.2258   -3222.1847   -3222.1847    259.13775    259.13775    44509.119    44509.119     -171.978     -171.978 
Loop time of 203.084 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.425 ns/day, 56.412 hours/ns, 4.924 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.01     | 202.01     | 202.01     |   0.0 | 99.47
Neigh   | 0.47022    | 0.47022    | 0.47022    |   0.0 |  0.23
Comm    | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.05
Output  | 0.0001534  | 0.0001534  | 0.0001534  |   0.0 |  0.00
Modify  | 0.44206    | 0.44206    | 0.44206    |   0.0 |  0.22
Other   |            | 0.06163    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3286.00 ave        3286 max        3286 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:      121010.0 ave      121010 max      121010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121010
Ave neighs/atom = 60.505000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44381.1035052006

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0