# 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 2.880978018045426*${_u_distance}
variable latticeconst_converted equal 2.880978018045426*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097801804543
Lattice spacing in x,y,z = 2.880978 2.880978 2.880978
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978)
  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 (28.80978 28.80978 28.80978)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_002
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2164838903    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*1*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2164838903*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2164838903 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_410167849923_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8129.4205     -8129.4205     -8200          -8200           273.15         273.15         23912.216      23912.216      3152.6548      3152.6548    
      1000  -8056.6132     -8056.6132     -8127.3774     -8127.3774      273.86454      273.86454      24137.804      24137.804      565.04838      565.04838    
Loop time of 15.1738 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.694 ns/day, 4.215 hours/ns, 65.903 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.093     | 15.093     | 15.093     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015239   | 0.015239   | 0.015239   |   0.0 |  0.10
Output  | 0.00013894 | 0.00013894 | 0.00013894 |   0.0 |  0.00
Modify  | 0.059992   | 0.059992   | 0.059992   |   0.0 |  0.40
Other   |            | 0.005525   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8056.6132     -8056.6132     -8127.3774     -8127.3774      273.86454      273.86454      24137.804      24137.804      565.04838      565.04838    
      2000  -8055.5508     -8055.5508     -8128.5099     -8128.5099      282.35913      282.35913      24168.113      24168.113     -1972.6589     -1972.6589    
Loop time of 17.3767 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.972 ns/day, 4.827 hours/ns, 57.548 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    | 17.296     | 17.296     | 17.296     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015154   | 0.015154   | 0.015154   |   0.0 |  0.09
Output  | 0.00016028 | 0.00016028 | 0.00016028 |   0.0 |  0.00
Modify  | 0.059729   | 0.059729   | 0.059729   |   0.0 |  0.34
Other   |            | 0.005372   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127974 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8055.5508     -8055.5508     -8128.5099     -8128.5099      282.35913      282.35913      24168.113      24168.113     -1972.6589     -1972.6589    
      3000  -8058.5909     -8058.5909     -8127.0696     -8127.0696      265.01955      265.01955      24141.842      24141.842     -207.20229     -207.20229    
Loop time of 17.5032 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.936 ns/day, 4.862 hours/ns, 57.133 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    | 17.422     | 17.422     | 17.422     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015399   | 0.015399   | 0.015399   |   0.0 |  0.09
Output  | 8.007e-05  | 8.007e-05  | 8.007e-05  |   0.0 |  0.00
Modify  | 0.059842   | 0.059842   | 0.059842   |   0.0 |  0.34
Other   |            | 0.005362   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127984 ave      127984 max      127984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127984
Ave neighs/atom = 63.992
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8058.5909     -8058.5909     -8127.0696     -8127.0696      265.01955      265.01955      24141.842      24141.842     -207.20229     -207.20229    
      4000  -8054.5981     -8054.5981     -8129.171      -8129.171       288.60501      288.60501      24142.513      24142.513     -171.55084     -171.55084    
Loop time of 17.6036 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.908 ns/day, 4.890 hours/ns, 56.807 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    | 17.523     | 17.523     | 17.523     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015203   | 0.015203   | 0.015203   |   0.0 |  0.09
Output  | 0.00012626 | 0.00012626 | 0.00012626 |   0.0 |  0.00
Modify  | 0.059645   | 0.059645   | 0.059645   |   0.0 |  0.34
Other   |            | 0.0053     |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127964 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8054.5981     -8054.5981     -8129.171      -8129.171       288.60501      288.60501      24142.513      24142.513     -171.55084     -171.55084    
      5000  -8058.9856     -8058.9856     -8126.6419     -8126.6419      261.83701      261.83701      24144.825      24144.825     -111.28452     -111.28452    
Loop time of 17.6858 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.885 ns/day, 4.913 hours/ns, 56.543 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    | 17.605     | 17.605     | 17.605     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015348   | 0.015348   | 0.015348   |   0.0 |  0.09
Output  | 7.8418e-05 | 7.8418e-05 | 7.8418e-05 |   0.0 |  0.00
Modify  | 0.060163   | 0.060163   | 0.060163   |   0.0 |  0.34
Other   |            | 0.005339   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127978 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989
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 = 268.612561692774, Press = 125.675637689024
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8058.9856     -8058.9856     -8126.6419     -8126.6419      261.83701      261.83701      24144.825      24144.825     -111.28452     -111.28452    
      6000  -8055.998      -8055.998      -8125.8136     -8125.8136      270.19338      270.19338      24125.977      24125.977      1526.0248      1526.0248    
Loop time of 17.6244 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.902 ns/day, 4.896 hours/ns, 56.740 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    | 17.542     | 17.542     | 17.542     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015141   | 0.015141   | 0.015141   |   0.0 |  0.09
Output  | 5.6366e-05 | 5.6366e-05 | 5.6366e-05 |   0.0 |  0.00
Modify  | 0.062099   | 0.062099   | 0.062099   |   0.0 |  0.35
Other   |            | 0.005334   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127950 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975
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 = 272.27281181151, Press = 50.067131782173
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8055.998      -8055.998      -8125.8136     -8125.8136      270.19338      270.19338      24125.977      24125.977      1526.0248      1526.0248    
      7000  -8056.6869     -8056.6869     -8127.4343     -8127.4343      273.79969      273.79969      24115.774      24115.774      2131.0536      2131.0536    
Loop time of 17.6132 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.905 ns/day, 4.893 hours/ns, 56.776 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    | 17.53      | 17.53      | 17.53      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015159   | 0.015159   | 0.015159   |   0.0 |  0.09
Output  | 0.00010895 | 0.00010895 | 0.00010895 |   0.0 |  0.00
Modify  | 0.062079   | 0.062079   | 0.062079   |   0.0 |  0.35
Other   |            | 0.005323   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127972 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.399484387223, Press = -16.8494946706456
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8056.6869     -8056.6869     -8127.4343     -8127.4343      273.79969      273.79969      24115.774      24115.774      2131.0536      2131.0536    
      8000  -8058.5811     -8058.5811     -8127.0843     -8127.0843      265.11457      265.11457      24166.632      24166.632     -1928.925      -1928.925     
Loop time of 17.714 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.878 ns/day, 4.921 hours/ns, 56.453 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    | 17.631     | 17.631     | 17.631     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015213   | 0.015213   | 0.015213   |   0.0 |  0.09
Output  | 5.375e-05  | 5.375e-05  | 5.375e-05  |   0.0 |  0.00
Modify  | 0.062284   | 0.062284   | 0.062284   |   0.0 |  0.35
Other   |            | 0.005396   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127970 ave      127970 max      127970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127970
Ave neighs/atom = 63.985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.672443159811, Press = -15.2891655625833
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8058.5811     -8058.5811     -8127.0843     -8127.0843      265.11457      265.11457      24166.632      24166.632     -1928.925      -1928.925     
      9000  -8056.7227     -8056.7227     -8127.1264     -8127.1264      272.46958      272.46958      24160.427      24160.427     -1231.461      -1231.461     
Loop time of 17.6698 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.890 ns/day, 4.908 hours/ns, 56.594 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    | 17.587     | 17.587     | 17.587     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015156   | 0.015156   | 0.015156   |   0.0 |  0.09
Output  | 0.00013599 | 0.00013599 | 0.00013599 |   0.0 |  0.00
Modify  | 0.062121   | 0.062121   | 0.062121   |   0.0 |  0.35
Other   |            | 0.005368   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127960 ave      127960 max      127960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127960
Ave neighs/atom = 63.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.932651587319, Press = 6.56024174659819
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8056.7227     -8056.7227     -8127.1264     -8127.1264      272.46958      272.46958      24160.427      24160.427     -1231.461      -1231.461     
     10000  -8058.2238     -8058.2238     -8126.9344     -8126.9344      265.91727      265.91727      24129.399      24129.399      978.71673      978.71673    
Loop time of 17.7038 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.485 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    | 17.621     | 17.621     | 17.621     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015096   | 0.015096   | 0.015096   |   0.0 |  0.09
Output  | 3.6638e-05 | 3.6638e-05 | 3.6638e-05 |   0.0 |  0.00
Modify  | 0.062022   | 0.062022   | 0.062022   |   0.0 |  0.35
Other   |            | 0.00533    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127966 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983
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 = 272.156812845655, Press = 6.91064980086869
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8058.2238     -8058.2238     -8126.9344     -8126.9344      265.91727      265.91727      24129.399      24129.399      978.71673      978.71673    
     11000  -8054.0018     -8054.0018     -8127.6735     -8127.6735      285.11713      285.11713      24138.488      24138.488      366.70245      366.70245    
Loop time of 17.6767 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.888 ns/day, 4.910 hours/ns, 56.572 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    | 17.594     | 17.594     | 17.594     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015062   | 0.015062   | 0.015062   |   0.0 |  0.09
Output  | 5.5844e-05 | 5.5844e-05 | 5.5844e-05 |   0.0 |  0.00
Modify  | 0.061983   | 0.061983   | 0.061983   |   0.0 |  0.35
Other   |            | 0.005335   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127966 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983
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 = 272.475398858183, Press = -1.34413273346794
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8054.0018     -8054.0018     -8127.6735     -8127.6735      285.11713      285.11713      24138.488      24138.488      366.70245      366.70245    
     12000  -8062.2455     -8062.2455     -8129.8794     -8129.8794      261.7503       261.7503       24148.945      24148.945     -1108.4475     -1108.4475    
Loop time of 17.705 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.481 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    | 17.622     | 17.622     | 17.622     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015161   | 0.015161   | 0.015161   |   0.0 |  0.09
Output  | 3.8362e-05 | 3.8362e-05 | 3.8362e-05 |   0.0 |  0.00
Modify  | 0.062103   | 0.062103   | 0.062103   |   0.0 |  0.35
Other   |            | 0.005321   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4115 ave        4115 max        4115 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:       127974 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987
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 = 272.373582826037, Press = -3.36285261235974
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8062.2455     -8062.2455     -8129.8794     -8129.8794      261.7503       261.7503       24148.945      24148.945     -1108.4475     -1108.4475    
     13000  -8056.7624     -8056.7624     -8129.1723     -8129.1723      280.23373      280.23373      24170.534      24170.534     -2406.9424     -2406.9424    
Loop time of 17.73 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.873 ns/day, 4.925 hours/ns, 56.402 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    | 17.647     | 17.647     | 17.647     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015189   | 0.015189   | 0.015189   |   0.0 |  0.09
Output  | 0.00014578 | 0.00014578 | 0.00014578 |   0.0 |  0.00
Modify  | 0.062226   | 0.062226   | 0.062226   |   0.0 |  0.35
Other   |            | 0.005299   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127976 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988
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 = 272.299253405698, Press = 4.65221874831993
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8056.7624     -8056.7624     -8129.1723     -8129.1723      280.23373      280.23373      24170.534      24170.534     -2406.9424     -2406.9424    
     14000  -8056.6043     -8056.6043     -8127.4942     -8127.4942      274.35134      274.35134      24116.379      24116.379      2111.8451      2111.8451    
Loop time of 17.6933 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.883 ns/day, 4.915 hours/ns, 56.519 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    | 17.611     | 17.611     | 17.611     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015121   | 0.015121   | 0.015121   |   0.0 |  0.09
Output  | 7.7877e-05 | 7.7877e-05 | 7.7877e-05 |   0.0 |  0.00
Modify  | 0.062004   | 0.062004   | 0.062004   |   0.0 |  0.35
Other   |            | 0.005263   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127964 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982
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 = 272.431386566883, Press = 4.6507357920996
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8056.6043     -8056.6043     -8127.4942     -8127.4942      274.35134      274.35134      24116.379      24116.379      2111.8451      2111.8451    
     15000  -8057.7205     -8057.7205     -8129.1343     -8129.1343      276.37864      276.37864      24114.522      24114.522      1900.0374      1900.0374    
Loop time of 17.6455 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.896 ns/day, 4.902 hours/ns, 56.672 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    | 17.563     | 17.563     | 17.563     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015127   | 0.015127   | 0.015127   |   0.0 |  0.09
Output  | 4.1528e-05 | 4.1528e-05 | 4.1528e-05 |   0.0 |  0.00
Modify  | 0.061957   | 0.061957   | 0.061957   |   0.0 |  0.35
Other   |            | 0.00526    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127978 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989
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 = 272.629945599695, Press = -1.94692590353911
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8057.7205     -8057.7205     -8129.1343     -8129.1343      276.37864      276.37864      24114.522      24114.522      1900.0374      1900.0374    
     16000  -8056.5137     -8056.5137     -8128.2552     -8128.2552      277.64684      277.64684      24156.387      24156.387     -1441.1558     -1441.1558    
Loop time of 17.6687 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.890 ns/day, 4.908 hours/ns, 56.597 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    | 17.585     | 17.585     | 17.585     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015306   | 0.015306   | 0.015306   |   0.0 |  0.09
Output  | 3.9174e-05 | 3.9174e-05 | 3.9174e-05 |   0.0 |  0.00
Modify  | 0.062374   | 0.062374   | 0.062374   |   0.0 |  0.35
Other   |            | 0.00557    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127974 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987
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 = 272.828329438821, Press = -3.49233047228375
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8056.5137     -8056.5137     -8128.2552     -8128.2552      277.64684      277.64684      24156.387      24156.387     -1441.1558     -1441.1558    
     17000  -8057.0383     -8057.0383     -8126.1211     -8126.1211      267.3573       267.3573       24169.069      24169.069     -2109.5679     -2109.5679    
Loop time of 17.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.876 ns/day, 4.922 hours/ns, 56.440 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    | 17.635     | 17.635     | 17.635     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015275   | 0.015275   | 0.015275   |   0.0 |  0.09
Output  | 0.00010065 | 0.00010065 | 0.00010065 |   0.0 |  0.00
Modify  | 0.062148   | 0.062148   | 0.062148   |   0.0 |  0.35
Other   |            | 0.005302   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127944 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972
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 = 272.881995684883, Press = 1.30403309887149
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8057.0383     -8057.0383     -8126.1211     -8126.1211      267.3573       267.3573       24169.069      24169.069     -2109.5679     -2109.5679    
     18000  -8057.0434     -8057.0434     -8128.1747     -8128.1747      275.28553      275.28553      24129.14       24129.14       874.03823      874.03823    
Loop time of 17.6381 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.898 ns/day, 4.899 hours/ns, 56.696 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    | 17.556     | 17.556     | 17.556     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015025   | 0.015025   | 0.015025   |   0.0 |  0.09
Output  | 5.3831e-05 | 5.3831e-05 | 5.3831e-05 |   0.0 |  0.00
Modify  | 0.061987   | 0.061987   | 0.061987   |   0.0 |  0.35
Other   |            | 0.00535    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 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:       127954 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977
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 = 272.877851585589, Press = 7.52441386705842
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8057.0434     -8057.0434     -8128.1747     -8128.1747      275.28553      275.28553      24129.14       24129.14       874.03823      874.03823    
     19000  -8056.323      -8056.323      -8127.4021     -8127.4021      275.08353      275.08353      24093.115      24093.115      3985.9216      3985.9216    
Loop time of 17.7285 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.874 ns/day, 4.925 hours/ns, 56.406 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    | 17.646     | 17.646     | 17.646     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015089   | 0.015089   | 0.015089   |   0.0 |  0.09
Output  | 0.00011448 | 0.00011448 | 0.00011448 |   0.0 |  0.00
Modify  | 0.06199    | 0.06199    | 0.06199    |   0.0 |  0.35
Other   |            | 0.005307   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127952 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976
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 = 272.856595559792, Press = 1.15565264536695
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8056.323      -8056.323      -8127.4021     -8127.4021      275.08353      275.08353      24093.115      24093.115      3985.9216      3985.9216    
     20000  -8058.2245     -8058.2245     -8128.8915     -8128.8915      273.48824      273.48824      24131.73       24131.73       385.88988      385.88988    
Loop time of 17.7296 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.873 ns/day, 4.925 hours/ns, 56.403 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    | 17.647     | 17.647     | 17.647     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014981   | 0.014981   | 0.014981   |   0.0 |  0.08
Output  | 4.1528e-05 | 4.1528e-05 | 4.1528e-05 |   0.0 |  0.00
Modify  | 0.06196    | 0.06196    | 0.06196    |   0.0 |  0.35
Other   |            | 0.005328   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127962 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981
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 = 272.888216109441, Press = -1.89466011622042
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8058.2245     -8058.2245     -8128.8915     -8128.8915      273.48824      273.48824      24131.73       24131.73       385.88988      385.88988    
     21000  -8055.5162     -8055.5162     -8125.9303     -8125.9303      272.50973      272.50973      24161.59       24161.59      -1161.4172     -1161.4172    
Loop time of 17.6762 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.888 ns/day, 4.910 hours/ns, 56.573 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    | 17.594     | 17.594     | 17.594     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015193   | 0.015193   | 0.015193   |   0.0 |  0.09
Output  | 3.7129e-05 | 3.7129e-05 | 3.7129e-05 |   0.0 |  0.00
Modify  | 0.062061   | 0.062061   | 0.062061   |   0.0 |  0.35
Other   |            | 0.005308   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127962 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.022672107445, Press = -0.912925735903501
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8055.5162     -8055.5162     -8125.9303     -8125.9303      272.50973      272.50973      24161.59       24161.59      -1161.4172     -1161.4172    
     22000  -8056.8762     -8056.8762     -8126.9391     -8126.9391      271.15083      271.15083      24156.382      24156.382     -840.02438     -840.02438    
Loop time of 17.712 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.878 ns/day, 4.920 hours/ns, 56.459 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    | 17.63      | 17.63      | 17.63      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015014   | 0.015014   | 0.015014   |   0.0 |  0.08
Output  | 3.4935e-05 | 3.4935e-05 | 3.4935e-05 |   0.0 |  0.00
Modify  | 0.061764   | 0.061764   | 0.061764   |   0.0 |  0.35
Other   |            | 0.005255   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127972 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.041389465285, Press = 3.44014541158071
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8056.8762     -8056.8762     -8126.9391     -8126.9391      271.15083      271.15083      24156.382      24156.382     -840.02438     -840.02438    
     23000  -8057.2763     -8057.2763     -8127.349      -8127.349       271.18852      271.18852      24107.548      24107.548      2915.8977      2915.8977    
Loop time of 17.8131 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.850 ns/day, 4.948 hours/ns, 56.138 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    | 17.73      | 17.73      | 17.73      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015235   | 0.015235   | 0.015235   |   0.0 |  0.09
Output  | 0.00011046 | 0.00011046 | 0.00011046 |   0.0 |  0.00
Modify  | 0.062185   | 0.062185   | 0.062185   |   0.0 |  0.35
Other   |            | 0.0053     |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127968 ave      127968 max      127968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127968
Ave neighs/atom = 63.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.113912499465, Press = 2.69556596421464
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8057.2763     -8057.2763     -8127.349      -8127.349       271.18852      271.18852      24107.548      24107.548      2915.8977      2915.8977    
     24000  -8054.8716     -8054.8716     -8125.7976     -8125.7976      274.49117      274.49117      24114.013      24114.013      2849.2315      2849.2315    
Loop time of 17.7116 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.878 ns/day, 4.920 hours/ns, 56.460 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    | 17.629     | 17.629     | 17.629     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01513    | 0.01513    | 0.01513    |   0.0 |  0.09
Output  | 4.5094e-05 | 4.5094e-05 | 4.5094e-05 |   0.0 |  0.00
Modify  | 0.062254   | 0.062254   | 0.062254   |   0.0 |  0.35
Other   |            | 0.005304   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127956 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.121442779078, Press = -2.7187044198567
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8054.8716     -8054.8716     -8125.7976     -8125.7976      274.49117      274.49117      24114.013      24114.013      2849.2315      2849.2315    
     25000  -8058.3044     -8058.3044     -8127.5187     -8127.5187      267.86664      267.86664      24156.628      24156.628     -1032.7479     -1032.7479    
Loop time of 17.6927 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.883 ns/day, 4.915 hours/ns, 56.520 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    | 17.61      | 17.61      | 17.61      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015031   | 0.015031   | 0.015031   |   0.0 |  0.08
Output  | 0.00012602 | 0.00012602 | 0.00012602 |   0.0 |  0.00
Modify  | 0.061824   | 0.061824   | 0.061824   |   0.0 |  0.35
Other   |            | 0.005289   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127966 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.202598005459, Press = -1.44014313636734
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8058.3044     -8058.3044     -8127.5187     -8127.5187      267.86664      267.86664      24156.628      24156.628     -1032.7479     -1032.7479    
     26000  -8057.1933     -8057.1933     -8127.1016     -8127.1016      270.55263      270.55263      24161.436      24161.436     -1259.2004     -1259.2004    
Loop time of 17.7357 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.872 ns/day, 4.927 hours/ns, 56.383 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    | 17.653     | 17.653     | 17.653     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015055   | 0.015055   | 0.015055   |   0.0 |  0.08
Output  | 3.5717e-05 | 3.5717e-05 | 3.5717e-05 |   0.0 |  0.00
Modify  | 0.06205    | 0.06205    | 0.06205    |   0.0 |  0.35
Other   |            | 0.005314   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127976 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.270961377535, Press = 0.778715965927366
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8057.1933     -8057.1933     -8127.1016     -8127.1016      270.55263      270.55263      24161.436      24161.436     -1259.2004     -1259.2004    
     27000  -8056.1301     -8056.1301     -8128.5511     -8128.5511      280.27707      280.27707      24137.615      24137.615      300.53568      300.53568    
Loop time of 17.7669 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.863 ns/day, 4.935 hours/ns, 56.284 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    | 17.684     | 17.684     | 17.684     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015279   | 0.015279   | 0.015279   |   0.0 |  0.09
Output  | 3.6278e-05 | 3.6278e-05 | 3.6278e-05 |   0.0 |  0.00
Modify  | 0.061978   | 0.061978   | 0.061978   |   0.0 |  0.35
Other   |            | 0.005277   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127964 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.321170758405, Press = 1.56744285062065
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8056.1301     -8056.1301     -8128.5511     -8128.5511      280.27707      280.27707      24137.615      24137.615      300.53568      300.53568    
     28000  -8054.4322     -8054.4322     -8126.5651     -8126.5651      279.16193      279.16193      24119.538      24119.538      2174.4382      2174.4382    
Loop time of 17.703 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.881 ns/day, 4.918 hours/ns, 56.488 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    | 17.621     | 17.621     | 17.621     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015044   | 0.015044   | 0.015044   |   0.0 |  0.08
Output  | 3.9975e-05 | 3.9975e-05 | 3.9975e-05 |   0.0 |  0.00
Modify  | 0.061807   | 0.061807   | 0.061807   |   0.0 |  0.35
Other   |            | 0.005284   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127972 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986
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
24143.4217292368

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0