# 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 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.146559 3.146559 3.146559
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_380272712420_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13549.42      -13549.42      -13620         -13620          273.15         273.15         31153.556      31153.556      2419.8714      2419.8714    
      1000  -13477.19      -13477.19      -13555.159     -13555.159      301.74637      301.74637      31261.825      31261.825      2457.9577      2457.9577    
Loop time of 49.2906 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.692 hours/ns, 20.288 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.205     | 49.205     | 49.205     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019429   | 0.019429   | 0.019429   |   0.0 |  0.04
Output  | 0.00014117 | 0.00014117 | 0.00014117 |   0.0 |  0.00
Modify  | 0.059924   | 0.059924   | 0.059924   |   0.0 |  0.12
Other   |            | 0.00614    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13477.19      -13477.19      -13555.159     -13555.159      301.74637      301.74637      31261.825      31261.825      2457.9577      2457.9577    
      2000  -13475.798     -13475.798     -13547.037     -13547.037      275.70329      275.70329      31271.943      31271.943      2975.2488      2975.2488    
Loop time of 51.3209 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.684 ns/day, 14.256 hours/ns, 19.485 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.236     | 51.236     | 51.236     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019315   | 0.019315   | 0.019315   |   0.0 |  0.04
Output  | 4.5826e-05 | 4.5826e-05 | 4.5826e-05 |   0.0 |  0.00
Modify  | 0.059492   | 0.059492   | 0.059492   |   0.0 |  0.12
Other   |            | 0.006027   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272076 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13475.798     -13475.798     -13547.037     -13547.037      275.70329      275.70329      31271.943      31271.943      2975.2488      2975.2488    
      3000  -13478.957     -13478.957     -13547.341     -13547.341      264.65222      264.65222      31278.949      31278.949      1881.5976      1881.5976    
Loop time of 51.2824 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.245 hours/ns, 19.500 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.198     | 51.198     | 51.198     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01931    | 0.01931    | 0.01931    |   0.0 |  0.04
Output  | 3.9053e-05 | 3.9053e-05 | 3.9053e-05 |   0.0 |  0.00
Modify  | 0.059482   | 0.059482   | 0.059482   |   0.0 |  0.12
Other   |            | 0.00603    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13478.957     -13478.957     -13547.341     -13547.341      264.65222      264.65222      31278.949      31278.949      1881.5976      1881.5976    
      4000  -13475.231     -13475.231     -13545.016     -13545.016      270.07625      270.07625      31291.288      31291.288      1163.3166      1163.3166    
Loop time of 51.3714 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.287     | 51.287     | 51.287     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019328   | 0.019328   | 0.019328   |   0.0 |  0.04
Output  | 4.0576e-05 | 4.0576e-05 | 4.0576e-05 |   0.0 |  0.00
Modify  | 0.059414   | 0.059414   | 0.059414   |   0.0 |  0.12
Other   |            | 0.006018   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13475.231     -13475.231     -13545.016     -13545.016      270.07625      270.07625      31291.288      31291.288      1163.3166      1163.3166    
      5000  -13479.371     -13479.371     -13546.566     -13546.566      260.05428      260.05428      31287.275      31287.275      953.39458      953.39458    
Loop time of 51.3866 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.681 ns/day, 14.274 hours/ns, 19.460 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.301     | 51.301     | 51.301     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019325   | 0.019325   | 0.019325   |   0.0 |  0.04
Output  | 2.7462e-05 | 2.7462e-05 | 2.7462e-05 |   0.0 |  0.00
Modify  | 0.059774   | 0.059774   | 0.059774   |   0.0 |  0.12
Other   |            | 0.006022   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272074 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.037
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.445955050911, Press = -18.3820634234542
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13479.371     -13479.371     -13546.566     -13546.566      260.05428      260.05428      31287.275      31287.275      953.39458      953.39458    
      6000  -13475.5       -13475.5       -13549.993     -13549.993      288.29517      288.29517      31283.443      31283.443      1266.9357      1266.9357    
Loop time of 51.4809 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.300 hours/ns, 19.425 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.394     | 51.394     | 51.394     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019331   | 0.019331   | 0.019331   |   0.0 |  0.04
Output  | 3.9284e-05 | 3.9284e-05 | 3.9284e-05 |   0.0 |  0.00
Modify  | 0.061815   | 0.061815   | 0.061815   |   0.0 |  0.12
Other   |            | 0.006049   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272108 ave      272108 max      272108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272108
Ave neighs/atom = 136.054
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.641695730724, Press = 18.435354807307
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13475.5       -13475.5       -13549.993     -13549.993      288.29517      288.29517      31283.443      31283.443      1266.9357      1266.9357    
      7000  -13477.173     -13477.173     -13546.591     -13546.591      268.65234      268.65234      31293.197      31293.197      751.96957      751.96957    
Loop time of 51.4637 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.295 hours/ns, 19.431 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.376     | 51.376     | 51.376     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019381   | 0.019381   | 0.019381   |   0.0 |  0.04
Output  | 3.6138e-05 | 3.6138e-05 | 3.6138e-05 |   0.0 |  0.00
Modify  | 0.061757   | 0.061757   | 0.061757   |   0.0 |  0.12
Other   |            | 0.006063   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.731178767566, Press = 13.1485609379795
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13477.173     -13477.173     -13546.591     -13546.591      268.65234      268.65234      31293.197      31293.197      751.96957      751.96957    
      8000  -13478.967     -13478.967     -13548.386     -13548.386      268.65923      268.65923      31299.855      31299.855      15.117209      15.117209    
Loop time of 51.4077 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.681 ns/day, 14.280 hours/ns, 19.452 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.32      | 51.32      | 51.32      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019315   | 0.019315   | 0.019315   |   0.0 |  0.04
Output  | 3.6389e-05 | 3.6389e-05 | 3.6389e-05 |   0.0 |  0.00
Modify  | 0.061821   | 0.061821   | 0.061821   |   0.0 |  0.12
Other   |            | 0.006086   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272076 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.4765797808, Press = -1.37976711764266
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13478.967     -13478.967     -13548.386     -13548.386      268.65923      268.65923      31299.855      31299.855      15.117209      15.117209    
      9000  -13476.951     -13476.951     -13547.14      -13547.14       271.63878      271.63878      31308.086      31308.086     -370.17002     -370.17002    
Loop time of 51.446 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.291 hours/ns, 19.438 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.359     | 51.359     | 51.359     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019331   | 0.019331   | 0.019331   |   0.0 |  0.04
Output  | 3.6579e-05 | 3.6579e-05 | 3.6579e-05 |   0.0 |  0.00
Modify  | 0.061888   | 0.061888   | 0.061888   |   0.0 |  0.12
Other   |            | 0.00605    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272066 ave      272066 max      272066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272066
Ave neighs/atom = 136.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.328526319477, Press = -2.69277169516065
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13476.951     -13476.951     -13547.14      -13547.14       271.63878      271.63878      31308.086      31308.086     -370.17002     -370.17002    
     10000  -13481.872     -13481.872     -13549.928     -13549.928      263.38267      263.38267      31301.595      31301.595     -275.32528     -275.32528    
Loop time of 51.3097 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.684 ns/day, 14.253 hours/ns, 19.489 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.222     | 51.222     | 51.222     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019376   | 0.019376   | 0.019376   |   0.0 |  0.04
Output  | 3.4065e-05 | 3.4065e-05 | 3.4065e-05 |   0.0 |  0.00
Modify  | 0.061797   | 0.061797   | 0.061797   |   0.0 |  0.12
Other   |            | 0.006073   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272066 ave      272066 max      272066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272066
Ave neighs/atom = 136.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.176604974659, Press = -4.38453944535302
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13481.872     -13481.872     -13549.928     -13549.928      263.38267      263.38267      31301.595      31301.595     -275.32528     -275.32528    
     11000  -13477.183     -13477.183     -13548.718     -13548.718      276.84681      276.84681      31307.539      31307.539     -619.4707      -619.4707     
Loop time of 51.3711 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.284     | 51.284     | 51.284     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019426   | 0.019426   | 0.019426   |   0.0 |  0.04
Output  | 3.3223e-05 | 3.3223e-05 | 3.3223e-05 |   0.0 |  0.00
Modify  | 0.061831   | 0.061831   | 0.061831   |   0.0 |  0.12
Other   |            | 0.006067   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272052 ave      272052 max      272052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272052
Ave neighs/atom = 136.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.021294556676, Press = -2.46769900704435
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13477.183     -13477.183     -13548.718     -13548.718      276.84681      276.84681      31307.539      31307.539     -619.4707      -619.4707     
     12000  -13477.5       -13477.5       -13547.64      -13547.64       271.45052      271.45052      31317.197      31317.197     -1225.1877     -1225.1877    
Loop time of 51.2928 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.684 ns/day, 14.248 hours/ns, 19.496 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.206     | 51.206     | 51.206     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019372   | 0.019372   | 0.019372   |   0.0 |  0.04
Output  | 2.3113e-05 | 2.3113e-05 | 2.3113e-05 |   0.0 |  0.00
Modify  | 0.061757   | 0.061757   | 0.061757   |   0.0 |  0.12
Other   |            | 0.006052   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272074 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.037
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.293650885042, Press = -1.62367927381647
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13477.5       -13477.5       -13547.64      -13547.64       271.45052      271.45052      31317.197      31317.197     -1225.1877     -1225.1877    
     13000  -13476.885     -13476.885     -13547.94      -13547.94       274.99016      274.99016      31340.528      31340.528     -3346.1008     -3346.1008    
Loop time of 51.4492 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.291 hours/ns, 19.437 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.362     | 51.362     | 51.362     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019369   | 0.019369   | 0.019369   |   0.0 |  0.04
Output  | 3.5497e-05 | 3.5497e-05 | 3.5497e-05 |   0.0 |  0.00
Modify  | 0.061782   | 0.061782   | 0.061782   |   0.0 |  0.12
Other   |            | 0.006043   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272078 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.039
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.290373252658, Press = -2.44965234566441
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13476.885     -13476.885     -13547.94      -13547.94       274.99016      274.99016      31340.528      31340.528     -3346.1008     -3346.1008    
     14000  -13477.519     -13477.519     -13547.358     -13547.358      270.28534      270.28534      31344.644      31344.644     -3679.2554     -3679.2554    
Loop time of 51.4891 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.303 hours/ns, 19.422 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.402     | 51.402     | 51.402     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019376   | 0.019376   | 0.019376   |   0.0 |  0.04
Output  | 6.0835e-05 | 6.0835e-05 | 6.0835e-05 |   0.0 |  0.00
Modify  | 0.061795   | 0.061795   | 0.061795   |   0.0 |  0.12
Other   |            | 0.006066   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.35452302437, Press = -4.4087060964251
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13477.519     -13477.519     -13547.358     -13547.358      270.28534      270.28534      31344.644      31344.644     -3679.2554     -3679.2554    
     15000  -13477.417     -13477.417     -13548.546     -13548.546      275.27689      275.27689      31317.235      31317.235     -1398.1651     -1398.1651    
Loop time of 51.4546 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.293 hours/ns, 19.435 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.367     | 51.367     | 51.367     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019349   | 0.019349   | 0.019349   |   0.0 |  0.04
Output  | 3.5346e-05 | 3.5346e-05 | 3.5346e-05 |   0.0 |  0.00
Modify  | 0.061803   | 0.061803   | 0.061803   |   0.0 |  0.12
Other   |            | 0.006105   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272048 ave      272048 max      272048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272048
Ave neighs/atom = 136.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.443054795098, Press = -5.31045219034542
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13477.417     -13477.417     -13548.546     -13548.546      275.27689      275.27689      31317.235      31317.235     -1398.1651     -1398.1651    
     16000  -13476.852     -13476.852     -13546.661     -13546.661      270.16702      270.16702      31315.048      31315.048     -1124.1432     -1124.1432    
Loop time of 51.548 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.319 hours/ns, 19.399 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.461     | 51.461     | 51.461     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019411   | 0.019411   | 0.019411   |   0.0 |  0.04
Output  | 3.5868e-05 | 3.5868e-05 | 3.5868e-05 |   0.0 |  0.00
Modify  | 0.061846   | 0.061846   | 0.061846   |   0.0 |  0.12
Other   |            | 0.006056   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272060 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.34976399492, Press = -5.38135847114692
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13476.852     -13476.852     -13546.661     -13546.661      270.16702      270.16702      31315.048      31315.048     -1124.1432     -1124.1432    
     17000  -13476.972     -13476.972     -13547.167     -13547.167      271.66224      271.66224      31320.436      31320.436     -1561.4864     -1561.4864    
Loop time of 51.3768 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.682 ns/day, 14.271 hours/ns, 19.464 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.29      | 51.29      | 51.29      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019347   | 0.019347   | 0.019347   |   0.0 |  0.04
Output  | 3.3744e-05 | 3.3744e-05 | 3.3744e-05 |   0.0 |  0.00
Modify  | 0.061786   | 0.061786   | 0.061786   |   0.0 |  0.12
Other   |            | 0.006068   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5470 ave        5470 max        5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272066 ave      272066 max      272066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272066
Ave neighs/atom = 136.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.312624041754, Press = -5.81751350982371
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13476.972     -13476.972     -13547.167     -13547.167      271.66224      271.66224      31320.436      31320.436     -1561.4864     -1561.4864    
     18000  -13478.878     -13478.878     -13547.801     -13547.801      266.73925      266.73925      31323.021      31323.021     -1734.6964     -1734.6964    
Loop time of 51.4771 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.299 hours/ns, 19.426 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.39      | 51.39      | 51.39      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019405   | 0.019405   | 0.019405   |   0.0 |  0.04
Output  | 3.3383e-05 | 3.3383e-05 | 3.3383e-05 |   0.0 |  0.00
Modify  | 0.061782   | 0.061782   | 0.061782   |   0.0 |  0.12
Other   |            | 0.006068   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272070 ave      272070 max      272070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272070
Ave neighs/atom = 136.035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.227565710642, Press = -7.45388233485224
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13478.878     -13478.878     -13547.801     -13547.801      266.73925      266.73925      31323.021      31323.021     -1734.6964     -1734.6964    
     19000  -13478.863     -13478.863     -13548.359     -13548.359      268.9573       268.9573       31308.949      31308.949     -794.07514     -794.07514    
Loop time of 51.2792 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.244 hours/ns, 19.501 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.192     | 51.192     | 51.192     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019441   | 0.019441   | 0.019441   |   0.0 |  0.04
Output  | 2.2482e-05 | 2.2482e-05 | 2.2482e-05 |   0.0 |  0.00
Modify  | 0.061734   | 0.061734   | 0.061734   |   0.0 |  0.12
Other   |            | 0.006068   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272050 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.25364022217, Press = -8.07434621947716
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13478.863     -13478.863     -13548.359     -13548.359      268.9573       268.9573       31308.949      31308.949     -794.07514     -794.07514    
     20000  -13472.9       -13472.9       -13546.476     -13546.476      284.74706      284.74706      31303.393      31303.393      56.51948       56.51948     
Loop time of 51.4699 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.297 hours/ns, 19.429 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.383     | 51.383     | 51.383     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019239   | 0.019239   | 0.019239   |   0.0 |  0.04
Output  | 3.9444e-05 | 3.9444e-05 | 3.9444e-05 |   0.0 |  0.00
Modify  | 0.061796   | 0.061796   | 0.061796   |   0.0 |  0.12
Other   |            | 0.006077   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5455 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272050 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.42644720137, Press = -4.1365418734761
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13472.9       -13472.9       -13546.476     -13546.476      284.74706      284.74706      31303.393      31303.393      56.51948       56.51948     
     21000  -13477.763     -13477.763     -13548.273     -13548.273      272.87967      272.87967      31289.234      31289.234      1122.3773      1122.3773    
Loop time of 51.4579 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.294 hours/ns, 19.433 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.371     | 51.371     | 51.371     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0194     | 0.0194     | 0.0194     |   0.0 |  0.04
Output  | 3.5797e-05 | 3.5797e-05 | 3.5797e-05 |   0.0 |  0.00
Modify  | 0.061705   | 0.061705   | 0.061705   |   0.0 |  0.12
Other   |            | 0.00605    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272066 ave      272066 max      272066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272066
Ave neighs/atom = 136.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.520620570969, Press = -2.26694260420407
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13477.763     -13477.763     -13548.273     -13548.273      272.87967      272.87967      31289.234      31289.234      1122.3773      1122.3773    
     22000  -13477.195     -13477.195     -13547.094     -13547.094      270.51438      270.51438      31276.298      31276.298      2245.9448      2245.9448    
Loop time of 51.326 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.683 ns/day, 14.257 hours/ns, 19.483 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.239     | 51.239     | 51.239     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019279   | 0.019279   | 0.019279   |   0.0 |  0.04
Output  | 3.5667e-05 | 3.5667e-05 | 3.5667e-05 |   0.0 |  0.00
Modify  | 0.061778   | 0.061778   | 0.061778   |   0.0 |  0.12
Other   |            | 0.006072   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.693519061405, Press = -1.65773465930907
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13477.195     -13477.195     -13547.094     -13547.094      270.51438      270.51438      31276.298      31276.298      2245.9448      2245.9448    
     23000  -13480.155     -13480.155     -13550.76      -13550.76       273.2455       273.2455       31265.753      31265.753      2566.7987      2566.7987    
Loop time of 51.345 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.683 ns/day, 14.263 hours/ns, 19.476 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.257     | 51.257     | 51.257     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019509   | 0.019509   | 0.019509   |   0.0 |  0.04
Output  | 6.7097e-05 | 6.7097e-05 | 6.7097e-05 |   0.0 |  0.00
Modify  | 0.061891   | 0.061891   | 0.061891   |   0.0 |  0.12
Other   |            | 0.006061   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272064 ave      272064 max      272064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272064
Ave neighs/atom = 136.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.685495495629, Press = 0.0872356432644673
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13480.155     -13480.155     -13550.76      -13550.76       273.2455       273.2455       31265.753      31265.753      2566.7987      2566.7987    
     24000  -13475.682     -13475.682     -13547.347     -13547.347      277.35018      277.35018      31279.502      31279.502      1994.4304      1994.4304    
Loop time of 51.505 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.307 hours/ns, 19.416 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    | 51.418     | 51.418     | 51.418     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019272   | 0.019272   | 0.019272   |   0.0 |  0.04
Output  | 3.3623e-05 | 3.3623e-05 | 3.3623e-05 |   0.0 |  0.00
Modify  | 0.061929   | 0.061929   | 0.061929   |   0.0 |  0.12
Other   |            | 0.006068   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272076 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.634632116902, Press = 1.52060827680113
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13475.682     -13475.682     -13547.347     -13547.347      277.35018      277.35018      31279.502      31279.502      1994.4304      1994.4304    
     25000  -13479.534     -13479.534     -13550.115     -13550.115      273.15767      273.15767      31302.175      31302.175     -342.67953     -342.67953    
Loop time of 51.6199 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.674 ns/day, 14.339 hours/ns, 19.372 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    | 51.533     | 51.533     | 51.533     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019276   | 0.019276   | 0.019276   |   0.0 |  0.04
Output  | 3.3754e-05 | 3.3754e-05 | 3.3754e-05 |   0.0 |  0.00
Modify  | 0.061887   | 0.061887   | 0.061887   |   0.0 |  0.12
Other   |            | 0.006086   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272060 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.535621137779, Press = -0.119626159618621
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13479.534     -13479.534     -13550.115     -13550.115      273.15767      273.15767      31302.175      31302.175     -342.67953     -342.67953    
     26000  -13477.222     -13477.222     -13547.072     -13547.072      270.3293       270.3293       31308.525      31308.525     -623.76134     -623.76134    
Loop time of 51.4895 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.303 hours/ns, 19.421 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    | 51.402     | 51.402     | 51.402     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019295   | 0.019295   | 0.019295   |   0.0 |  0.04
Output  | 4.1619e-05 | 4.1619e-05 | 4.1619e-05 |   0.0 |  0.00
Modify  | 0.061775   | 0.061775   | 0.061775   |   0.0 |  0.12
Other   |            | 0.006063   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5468 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272058 ave      272058 max      272058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272058
Ave neighs/atom = 136.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.486748938741, Press = -1.34612079522727
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13477.222     -13477.222     -13547.072     -13547.072      270.3293       270.3293       31308.525      31308.525     -623.76134     -623.76134    
     27000  -13474.445     -13474.445     -13546.86      -13546.86       280.25417      280.25417      31308.179      31308.179     -426.60544     -426.60544    
Loop time of 51.424 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.680 ns/day, 14.284 hours/ns, 19.446 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    | 51.337     | 51.337     | 51.337     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019257   | 0.019257   | 0.019257   |   0.0 |  0.04
Output  | 3.721e-05  | 3.721e-05  | 3.721e-05  |   0.0 |  0.00
Modify  | 0.061809   | 0.061809   | 0.061809   |   0.0 |  0.12
Other   |            | 0.006068   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272054 ave      272054 max      272054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272054
Ave neighs/atom = 136.027
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.476467181185, Press = -1.73211322474381
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13474.445     -13474.445     -13546.86      -13546.86       280.25417      280.25417      31308.179      31308.179     -426.60544     -426.60544    
     28000  -13478.914     -13478.914     -13548.843     -13548.843      270.63231      270.63231      31298.759      31298.759      45.975747      45.975747    
Loop time of 51.4586 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.294 hours/ns, 19.433 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    | 51.371     | 51.371     | 51.371     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019281   | 0.019281   | 0.019281   |   0.0 |  0.04
Output  | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 |   0.0 |  0.00
Modify  | 0.061915   | 0.061915   | 0.061915   |   0.0 |  0.12
Other   |            | 0.006112   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272078 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.039
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.580016063289, Press = -1.56588803628898
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13478.914     -13478.914     -13548.843     -13548.843      270.63231      270.63231      31298.759      31298.759      45.975747      45.975747    
     29000  -13472.516     -13472.516     -13545.502     -13545.502      282.46302      282.46302      31299.415      31299.415      501.47953      501.47953    
Loop time of 51.585 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.675 ns/day, 14.329 hours/ns, 19.385 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    | 51.498     | 51.498     | 51.498     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019333   | 0.019333   | 0.019333   |   0.0 |  0.04
Output  | 3.6989e-05 | 3.6989e-05 | 3.6989e-05 |   0.0 |  0.00
Modify  | 0.061945   | 0.061945   | 0.061945   |   0.0 |  0.12
Other   |            | 0.006089   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272058 ave      272058 max      272058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272058
Ave neighs/atom = 136.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.675365964419, Press = -1.15556140801964
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13472.516     -13472.516     -13545.502     -13545.502      282.46302      282.46302      31299.415      31299.415      501.47953      501.47953    
     30000  -13478.088     -13478.088     -13546.671     -13546.671      265.4247       265.4247       31296.774      31296.774      506.77664      506.77664    
Loop time of 51.5033 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.306 hours/ns, 19.416 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    | 51.416     | 51.416     | 51.416     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019317   | 0.019317   | 0.019317   |   0.0 |  0.04
Output  | 3.5387e-05 | 3.5387e-05 | 3.5387e-05 |   0.0 |  0.00
Modify  | 0.061841   | 0.061841   | 0.061841   |   0.0 |  0.12
Other   |            | 0.00599    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272104 ave      272104 max      272104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272104
Ave neighs/atom = 136.052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.753498904658, Press = -0.633716836747394
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13478.088     -13478.088     -13546.671     -13546.671      265.4247       265.4247       31296.774      31296.774      506.77664      506.77664    
     31000  -13473.146     -13473.146     -13545.025     -13545.025      278.17702      278.17702      31315.442      31315.442     -791.56413     -791.56413    
Loop time of 51.4496 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.292 hours/ns, 19.436 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    | 51.363     | 51.363     | 51.363     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019237   | 0.019237   | 0.019237   |   0.0 |  0.04
Output  | 3.5838e-05 | 3.5838e-05 | 3.5838e-05 |   0.0 |  0.00
Modify  | 0.061789   | 0.061789   | 0.061789   |   0.0 |  0.12
Other   |            | 0.005931   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272102 ave      272102 max      272102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272102
Ave neighs/atom = 136.051
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.865965666535, Press = -0.107494894296172
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13473.146     -13473.146     -13545.025     -13545.025      278.17702      278.17702      31315.442      31315.442     -791.56413     -791.56413    
     32000  -13476.837     -13476.837     -13547.211     -13547.211      272.35269      272.35269      31332.262      31332.262     -2567.9058     -2567.9058    
Loop time of 51.5184 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.677 ns/day, 14.311 hours/ns, 19.411 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    | 51.431     | 51.431     | 51.431     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019165   | 0.019165   | 0.019165   |   0.0 |  0.04
Output  | 4.778e-05  | 4.778e-05  | 4.778e-05  |   0.0 |  0.00
Modify  | 0.061933   | 0.061933   | 0.061933   |   0.0 |  0.12
Other   |            | 0.005917   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272094 ave      272094 max      272094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272094
Ave neighs/atom = 136.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.918332424392, Press = -0.0401843438403107
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13476.837     -13476.837     -13547.211     -13547.211      272.35269      272.35269      31332.262      31332.262     -2567.9058     -2567.9058    
     33000  -13476.609     -13476.609     -13545.514     -13545.514      266.67101      266.67101      31332.326      31332.326     -2465.032      -2465.032     
Loop time of 51.442 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.680 ns/day, 14.289 hours/ns, 19.439 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    | 51.355     | 51.355     | 51.355     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019227   | 0.019227   | 0.019227   |   0.0 |  0.04
Output  | 2.3664e-05 | 2.3664e-05 | 2.3664e-05 |   0.0 |  0.00
Modify  | 0.061864   | 0.061864   | 0.061864   |   0.0 |  0.12
Other   |            | 0.005944   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5468 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272056 ave      272056 max      272056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272056
Ave neighs/atom = 136.028
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.979850054207, Press = -0.784057746078854
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13476.609     -13476.609     -13545.514     -13545.514      266.67101      266.67101      31332.326      31332.326     -2465.032      -2465.032     
     34000  -13476.89      -13476.89      -13546.036     -13546.036      267.60308      267.60308      31314.704      31314.704     -1070.4369     -1070.4369    
Loop time of 51.445 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.290 hours/ns, 19.438 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    | 51.358     | 51.358     | 51.358     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019105   | 0.019105   | 0.019105   |   0.0 |  0.04
Output  | 3.7661e-05 | 3.7661e-05 | 3.7661e-05 |   0.0 |  0.00
Modify  | 0.061846   | 0.061846   | 0.061846   |   0.0 |  0.12
Other   |            | 0.005936   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272064 ave      272064 max      272064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272064
Ave neighs/atom = 136.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.973281255224, Press = -1.33806402880793
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13476.89      -13476.89      -13546.036     -13546.036      267.60308      267.60308      31314.704      31314.704     -1070.4369     -1070.4369    
     35000  -13478.026     -13478.026     -13546.208     -13546.208      263.87178      263.87178      31301.737      31301.737      84.788012      84.788012    
Loop time of 51.5 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.306 hours/ns, 19.417 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    | 51.413     | 51.413     | 51.413     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019185   | 0.019185   | 0.019185   |   0.0 |  0.04
Output  | 3.5748e-05 | 3.5748e-05 | 3.5748e-05 |   0.0 |  0.00
Modify  | 0.061727   | 0.061727   | 0.061727   |   0.0 |  0.12
Other   |            | 0.005914   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5470 ave        5470 max        5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272084 ave      272084 max      272084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272084
Ave neighs/atom = 136.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.997696376411, Press = -1.55719602103157
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13478.026     -13478.026     -13546.208     -13546.208      263.87178      263.87178      31301.737      31301.737      84.788012      84.788012    
     36000  -13476.15      -13476.15      -13548.76      -13548.76       281.0076       281.0076       31292.441      31292.441      705.26044      705.26044    
Loop time of 51.409 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.681 ns/day, 14.280 hours/ns, 19.452 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    | 51.322     | 51.322     | 51.322     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019228   | 0.019228   | 0.019228   |   0.0 |  0.04
Output  | 3.709e-05  | 3.709e-05  | 3.709e-05  |   0.0 |  0.00
Modify  | 0.061741   | 0.061741   | 0.061741   |   0.0 |  0.12
Other   |            | 0.005918   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272068 ave      272068 max      272068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272068
Ave neighs/atom = 136.034
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.96553364765, Press = -1.66411146649297
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13476.15      -13476.15      -13548.76      -13548.76       281.0076       281.0076       31292.441      31292.441      705.26044      705.26044    
     37000  -13476.14      -13476.14      -13548.338     -13548.338      279.41479      279.41479      31274.319      31274.319      2341.909       2341.909     
Loop time of 51.3984 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.681 ns/day, 14.277 hours/ns, 19.456 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    | 51.311     | 51.311     | 51.311     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019186   | 0.019186   | 0.019186   |   0.0 |  0.04
Output  | 3.6129e-05 | 3.6129e-05 | 3.6129e-05 |   0.0 |  0.00
Modify  | 0.061765   | 0.061765   | 0.061765   |   0.0 |  0.12
Other   |            | 0.005928   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.923003058637, Press = -1.80514197026422
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13476.14      -13476.14      -13548.338     -13548.338      279.41479      279.41479      31274.319      31274.319      2341.909       2341.909     
     38000  -13476.998     -13476.998     -13546.358     -13546.358      268.43053      268.43053      31258.393      31258.393      3957.9888      3957.9888    
Loop time of 51.4425 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.680 ns/day, 14.290 hours/ns, 19.439 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    | 51.355     | 51.355     | 51.355     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019177   | 0.019177   | 0.019177   |   0.0 |  0.04
Output  | 4.8421e-05 | 4.8421e-05 | 4.8421e-05 |   0.0 |  0.00
Modify  | 0.061905   | 0.061905   | 0.061905   |   0.0 |  0.12
Other   |            | 0.005926   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272058 ave      272058 max      272058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272058
Ave neighs/atom = 136.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.908940610117, Press = -1.03267537713567
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13476.998     -13476.998     -13546.358     -13546.358      268.43053      268.43053      31258.393      31258.393      3957.9888      3957.9888    
     39000  -13478.926     -13478.926     -13549.283     -13549.283      272.28843      272.28843      31271.654      31271.654      2319.945       2319.945     
Loop time of 51.5382 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 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    | 51.451     | 51.451     | 51.451     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019209   | 0.019209   | 0.019209   |   0.0 |  0.04
Output  | 3.3914e-05 | 3.3914e-05 | 3.3914e-05 |   0.0 |  0.00
Modify  | 0.061814   | 0.061814   | 0.061814   |   0.0 |  0.12
Other   |            | 0.00594    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272070 ave      272070 max      272070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272070
Ave neighs/atom = 136.035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.923492065844, Press = -0.519833004430289
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13478.926     -13478.926     -13549.283     -13549.283      272.28843      272.28843      31271.654      31271.654      2319.945       2319.945     
     40000  -13472.767     -13472.767     -13545.776     -13545.776      282.55102      282.55102      31282.087      31282.087      1945.5751      1945.5751    
Loop time of 51.3723 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.682 ns/day, 14.270 hours/ns, 19.466 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    | 51.285     | 51.285     | 51.285     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019229   | 0.019229   | 0.019229   |   0.0 |  0.04
Output  | 2.8504e-05 | 2.8504e-05 | 2.8504e-05 |   0.0 |  0.00
Modify  | 0.061878   | 0.061878   | 0.061878   |   0.0 |  0.12
Other   |            | 0.005923   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272040 ave      272040 max      272040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272040
Ave neighs/atom = 136.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31301.0730660405

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0