# 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 3.6150126680731782*${_u_distance}
variable latticeconst_converted equal 3.6150126680731782*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61501266807318
Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.150127 36.150127 36.150127)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.150127 36.150127 36.150127)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47242.1300244323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.1300244323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.1300244323 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_028979335952_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -14018.806     -14018.806     -14160         -14160          273.15         273.15         47242.13       47242.13       3192.3404      3192.3404    
      1000  -13873.749     -13873.749     -14019.933     -14019.933      282.80297      282.80297      47863.965      47863.965     -1080.4971     -1080.4971    
Loop time of 563.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.616 hours/ns, 1.774 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.88     | 562.88     | 562.88     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14701    | 0.14701    | 0.14701    |   0.0 |  0.03
Output  | 0.00023494 | 0.00023494 | 0.00023494 |   0.0 |  0.00
Modify  | 0.6912     | 0.6912     | 0.6912     |   0.0 |  0.12
Other   |            | 0.1017     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13873.749     -13873.749     -14019.933     -14019.933      282.80297      282.80297      47863.965      47863.965     -1080.4971     -1080.4971    
      2000  -13881.305     -13881.305     -14026.892     -14026.892      281.64715      281.64715      47853.224      47853.224     -1466.8143     -1466.8143    
Loop time of 585.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.531 hours/ns, 1.709 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 584.15     | 584.15     | 584.15     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14949    | 0.14949    | 0.14949    |   0.0 |  0.03
Output  | 0.00022905 | 0.00022905 | 0.00022905 |   0.0 |  0.00
Modify  | 0.71246    | 0.71246    | 0.71246    |   0.0 |  0.12
Other   |            | 0.1036     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       532902 ave      532902 max      532902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532902
Ave neighs/atom = 133.2255
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13881.305     -13881.305     -14026.892     -14026.892      281.64715      281.64715      47853.224      47853.224     -1466.8143     -1466.8143    
      3000  -13878.276     -13878.276     -14018.234     -14018.234      270.75929      270.75929      47808.032      47808.032      428.66411      428.66411    
Loop time of 581.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 161.627 hours/ns, 1.719 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 580.9      | 580.9      | 580.9      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14764    | 0.14764    | 0.14764    |   0.0 |  0.03
Output  | 0.0002353  | 0.0002353  | 0.0002353  |   0.0 |  0.00
Modify  | 0.70433    | 0.70433    | 0.70433    |   0.0 |  0.12
Other   |            | 0.1034     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533656 ave      533656 max      533656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533656
Ave neighs/atom = 133.414
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13878.276     -13878.276     -14018.234     -14018.234      270.75929      270.75929      47808.032      47808.032      428.66411      428.66411    
      4000  -13881.044     -13881.044     -14022.065     -14022.065      272.81534      272.81534      47792.751      47792.751      560.59005      560.59005    
Loop time of 589.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.667 hours/ns, 1.697 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 588.24     | 588.24     | 588.24     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14906    | 0.14906    | 0.14906    |   0.0 |  0.03
Output  | 0.00027957 | 0.00027957 | 0.00027957 |   0.0 |  0.00
Modify  | 0.71164    | 0.71164    | 0.71164    |   0.0 |  0.12
Other   |            | 0.1033     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       532918 ave      532918 max      532918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532918
Ave neighs/atom = 133.2295
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13881.044     -13881.044     -14022.065     -14022.065      272.81534      272.81534      47792.751      47792.751      560.59005      560.59005    
      5000  -13877.279     -13877.279     -14020.525     -14020.525      277.11912      277.11912      47833.108      47833.108     -390.37539     -390.37539    
Loop time of 579.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.149 ns/day, 161.003 hours/ns, 1.725 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 578.67     | 578.67     | 578.67     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14621    | 0.14621    | 0.14621    |   0.0 |  0.03
Output  | 0.00019476 | 0.00019476 | 0.00019476 |   0.0 |  0.00
Modify  | 0.69484    | 0.69484    | 0.69484    |   0.0 |  0.12
Other   |            | 0.1022     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533524 ave      533524 max      533524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533524
Ave neighs/atom = 133.381
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 = 275.081412566444, Press = -137.146265046595
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13877.279     -13877.279     -14020.525     -14020.525      277.11912      277.11912      47833.108      47833.108     -390.37539     -390.37539    
      6000  -13880.983     -13880.983     -14022.469     -14022.469      273.71433      273.71433      47833.438      47833.438     -612.29867     -612.29867    
Loop time of 591.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.301 hours/ns, 1.691 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 590.49     | 590.49     | 590.49     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.03
Output  | 0.00024104 | 0.00024104 | 0.00024104 |   0.0 |  0.00
Modify  | 0.7439     | 0.7439     | 0.7439     |   0.0 |  0.13
Other   |            | 0.1034     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       533202 ave      533202 max      533202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533202
Ave neighs/atom = 133.3005
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 = 272.709450889302, Press = -2.14087564586744
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13880.983     -13880.983     -14022.469     -14022.469      273.71433      273.71433      47833.438      47833.438     -612.29867     -612.29867    
      7000  -13879.357     -13879.357     -14020.099     -14020.099      272.27629      272.27629      47756.721      47756.721      1727.8327      1727.8327    
Loop time of 590.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.060 hours/ns, 1.693 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 589.62     | 589.62     | 589.62     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14877    | 0.14877    | 0.14877    |   0.0 |  0.03
Output  | 0.00018812 | 0.00018812 | 0.00018812 |   0.0 |  0.00
Modify  | 0.74159    | 0.74159    | 0.74159    |   0.0 |  0.13
Other   |            | 0.1038     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533166 ave      533166 max      533166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533166
Ave neighs/atom = 133.2915
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 = 273.200061910547, Press = 8.80120473554425
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13879.357     -13879.357     -14020.099     -14020.099      272.27629      272.27629      47756.721      47756.721      1727.8327      1727.8327    
      8000  -13877.576     -13877.576     -14018.276     -14018.276      272.19389      272.19389      47796.768      47796.768      747.10938      747.10938    
Loop time of 588.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.580 hours/ns, 1.698 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.89     | 587.89     | 587.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15022    | 0.15022    | 0.15022    |   0.0 |  0.03
Output  | 0.0001873  | 0.0001873  | 0.0001873  |   0.0 |  0.00
Modify  | 0.74292    | 0.74292    | 0.74292    |   0.0 |  0.13
Other   |            | 0.1045     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       533364 ave      533364 max      533364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533364
Ave neighs/atom = 133.341
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 = 273.149588203223, Press = -21.2630898446394
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13877.576     -13877.576     -14018.276     -14018.276      272.19389      272.19389      47796.768      47796.768      747.10938      747.10938    
      9000  -13879.231     -13879.231     -14018.905     -14018.905      270.20912      270.20912      47870.492      47870.492     -1414.6468     -1414.6468    
Loop time of 585.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.744 hours/ns, 1.707 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 584.89     | 584.89     | 584.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14791    | 0.14791    | 0.14791    |   0.0 |  0.03
Output  | 0.00024395 | 0.00024395 | 0.00024395 |   0.0 |  0.00
Modify  | 0.73462    | 0.73462    | 0.73462    |   0.0 |  0.13
Other   |            | 0.1028     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533116 ave      533116 max      533116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533116
Ave neighs/atom = 133.279
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 = 273.558163709357, Press = -1.83731447762095
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13879.231     -13879.231     -14018.905     -14018.905      270.20912      270.20912      47870.492      47870.492     -1414.6468     -1414.6468    
     10000  -13878.196     -13878.196     -14019.097     -14019.097      272.58221      272.58221      47812.349      47812.349      292.81336      292.81336    
Loop time of 593.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.843 hours/ns, 1.685 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 592.42     | 592.42     | 592.42     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15088    | 0.15088    | 0.15088    |   0.0 |  0.03
Output  | 0.00018812 | 0.00018812 | 0.00018812 |   0.0 |  0.00
Modify  | 0.75644    | 0.75644    | 0.75644    |   0.0 |  0.13
Other   |            | 0.104      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5847 ave        5847 max        5847 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:       533130 ave      533130 max      533130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533130
Ave neighs/atom = 133.2825
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 = 273.655784031122, Press = 4.34929425781153
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13878.196     -13878.196     -14019.097     -14019.097      272.58221      272.58221      47812.349      47812.349      292.81336      292.81336    
     11000  -13882.784     -13882.784     -14020.585     -14020.585      266.58575      266.58575      47797.123      47797.123      488.35396      488.35396    
Loop time of 588.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.559 hours/ns, 1.698 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.82     | 587.82     | 587.82     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14969    | 0.14969    | 0.14969    |   0.0 |  0.03
Output  | 0.00018965 | 0.00018965 | 0.00018965 |   0.0 |  0.00
Modify  | 0.73861    | 0.73861    | 0.73861    |   0.0 |  0.13
Other   |            | 0.1037     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533106 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.2765
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 = 273.621831885086, Press = -1.77228755385276
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13882.784     -13882.784     -14020.585     -14020.585      266.58575      266.58575      47797.123      47797.123      488.35396      488.35396    
     12000  -13877.692     -13877.692     -14019.891     -14019.891      275.09321      275.09321      47846.838      47846.838     -825.0042      -825.0042     
Loop time of 593.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.772 hours/ns, 1.686 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 592.17     | 592.17     | 592.17     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15057    | 0.15057    | 0.15057    |   0.0 |  0.03
Output  | 0.00022986 | 0.00022986 | 0.00022986 |   0.0 |  0.00
Modify  | 0.74986    | 0.74986    | 0.74986    |   0.0 |  0.13
Other   |            | 0.1047     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 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:       533378 ave      533378 max      533378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533378
Ave neighs/atom = 133.3445
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 = 273.498259453038, Press = -3.38856212117082
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13877.692     -13877.692     -14019.891     -14019.891      275.09321      275.09321      47846.838      47846.838     -825.0042      -825.0042     
     13000  -13875.853     -13875.853     -14017.296     -14017.296      273.63054      273.63054      47872.324      47872.324     -1279.5933     -1279.5933    
Loop time of 590.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 163.926 hours/ns, 1.695 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 589.14     | 589.14     | 589.14     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1501     | 0.1501     | 0.1501     |   0.0 |  0.03
Output  | 0.00019249 | 0.00019249 | 0.00019249 |   0.0 |  0.00
Modify  | 0.74469    | 0.74469    | 0.74469    |   0.0 |  0.13
Other   |            | 0.1038     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 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:       533106 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.2765
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 = 273.384622207732, Press = 5.50499041156701
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13875.853     -13875.853     -14017.296     -14017.296      273.63054      273.63054      47872.324      47872.324     -1279.5933     -1279.5933    
     14000  -13879.996     -13879.996     -14022.246     -14022.246      275.19238      275.19238      47742.205      47742.205      2009.5282      2009.5282    
Loop time of 586.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.823 hours/ns, 1.706 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.17     | 585.17     | 585.17     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14816    | 0.14816    | 0.14816    |   0.0 |  0.03
Output  | 0.00046015 | 0.00046015 | 0.00046015 |   0.0 |  0.00
Modify  | 0.74084    | 0.74084    | 0.74084    |   0.0 |  0.13
Other   |            | 0.1037     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       532716 ave      532716 max      532716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532716
Ave neighs/atom = 133.179
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 = 273.387891568811, Press = 2.69601773911921
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13879.996     -13879.996     -14022.246     -14022.246      275.19238      275.19238      47742.205      47742.205      2009.5282      2009.5282    
     15000  -13880.835     -13880.835     -14020.009     -14020.009      269.24278      269.24278      47797.685      47797.685      542.39087      542.39087    
Loop time of 588.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.458 hours/ns, 1.699 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.46     | 587.46     | 587.46     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14855    | 0.14855    | 0.14855    |   0.0 |  0.03
Output  | 0.00024965 | 0.00024965 | 0.00024965 |   0.0 |  0.00
Modify  | 0.74093    | 0.74093    | 0.74093    |   0.0 |  0.13
Other   |            | 0.1033     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533574 ave      533574 max      533574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533574
Ave neighs/atom = 133.3935
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 = 273.145486853845, Press = -4.03288904121285
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13880.835     -13880.835     -14020.009     -14020.009      269.24278      269.24278      47797.685      47797.685      542.39087      542.39087    
     16000  -13881.526     -13881.526     -14022.721     -14022.721      273.15188      273.15188      47846.98       47846.98      -1059.5145     -1059.5145    
Loop time of 590.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 163.902 hours/ns, 1.695 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 589.05     | 589.05     | 589.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14968    | 0.14968    | 0.14968    |   0.0 |  0.03
Output  | 0.00024782 | 0.00024782 | 0.00024782 |   0.0 |  0.00
Modify  | 0.74355    | 0.74355    | 0.74355    |   0.0 |  0.13
Other   |            | 0.1042     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533198 ave      533198 max      533198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533198
Ave neighs/atom = 133.2995
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 = 273.154728013625, Press = -0.51088568524821
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13881.526     -13881.526     -14022.721     -14022.721      273.15188      273.15188      47846.98       47846.98      -1059.5145     -1059.5145    
     17000  -13873.65      -13873.65      -14017.922     -14017.922      279.10272      279.10272      47831.327      47831.327     -110.36899     -110.36899    
Loop time of 586.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.848 hours/ns, 1.706 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.27     | 585.27     | 585.27     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14786    | 0.14786    | 0.14786    |   0.0 |  0.03
Output  | 0.00019244 | 0.00019244 | 0.00019244 |   0.0 |  0.00
Modify  | 0.73639    | 0.73639    | 0.73639    |   0.0 |  0.13
Other   |            | 0.1042     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533352 ave      533352 max      533352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533352
Ave neighs/atom = 133.338
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 = 273.264233723293, Press = 1.30226907902678
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13873.65      -13873.65      -14017.922     -14017.922      279.10272      279.10272      47831.327      47831.327     -110.36899     -110.36899    
     18000  -13880.879     -13880.879     -14019.976     -14019.976      269.09302      269.09302      47780.402      47780.402      1071.0938      1071.0938    
Loop time of 588.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.383 hours/ns, 1.700 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.19     | 587.19     | 587.19     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14995    | 0.14995    | 0.14995    |   0.0 |  0.03
Output  | 0.00019331 | 0.00019331 | 0.00019331 |   0.0 |  0.00
Modify  | 0.73782    | 0.73782    | 0.73782    |   0.0 |  0.13
Other   |            | 0.1042     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       532916 ave      532916 max      532916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532916
Ave neighs/atom = 133.229
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 = 273.307281052052, Press = -0.319704262665443
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13880.879     -13880.879     -14019.976     -14019.976      269.09302      269.09302      47780.402      47780.402      1071.0938      1071.0938    
     19000  -13879.663     -13879.663     -14019.615     -14019.615      270.74746      270.74746      47828.298      47828.298     -314.4706      -314.4706     
Loop time of 584.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.489 hours/ns, 1.710 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 583.97     | 583.97     | 583.97     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14769    | 0.14769    | 0.14769    |   0.0 |  0.03
Output  | 0.00023718 | 0.00023718 | 0.00023718 |   0.0 |  0.00
Modify  | 0.73762    | 0.73762    | 0.73762    |   0.0 |  0.13
Other   |            | 0.1036     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533422 ave      533422 max      533422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533422
Ave neighs/atom = 133.3555
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 = 273.363550449951, Press = -2.8252918774266
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13879.663     -13879.663     -14019.615     -14019.615      270.74746      270.74746      47828.298      47828.298     -314.4706      -314.4706     
     20000  -13878.154     -13878.154     -14020.053     -14020.053      274.51243      274.51243      47842.895      47842.895     -707.0623      -707.0623     
Loop time of 586.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.853 hours/ns, 1.706 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.28     | 585.28     | 585.28     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14873    | 0.14873    | 0.14873    |   0.0 |  0.03
Output  | 0.0002484  | 0.0002484  | 0.0002484  |   0.0 |  0.00
Modify  | 0.73955    | 0.73955    | 0.73955    |   0.0 |  0.13
Other   |            | 0.1039     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       532906 ave      532906 max      532906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532906
Ave neighs/atom = 133.2265
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 = 273.295592352462, Press = 0.45813436790752
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13878.154     -13878.154     -14020.053     -14020.053      274.51243      274.51243      47842.895      47842.895     -707.0623      -707.0623     
     21000  -13880.018     -13880.018     -14018.871     -14018.871      268.622        268.622        47776.511      47776.511      1266.3912      1266.3912    
Loop time of 583.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.189 hours/ns, 1.713 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 582.9      | 582.9      | 582.9      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14831    | 0.14831    | 0.14831    |   0.0 |  0.03
Output  | 0.00019417 | 0.00019417 | 0.00019417 |   0.0 |  0.00
Modify  | 0.73246    | 0.73246    | 0.73246    |   0.0 |  0.13
Other   |            | 0.1035     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533106 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.2765
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 = 273.297463627277, Press = 1.37434543542744
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13880.018     -13880.018     -14018.871     -14018.871      268.622        268.622        47776.511      47776.511      1266.3912      1266.3912    
     22000  -13878.954     -13878.954     -14021.458     -14021.458      275.68459      275.68459      47768.165      47768.165      1348.4506      1348.4506    
Loop time of 580.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.149 ns/day, 161.351 hours/ns, 1.722 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 579.89     | 579.89     | 579.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14775    | 0.14775    | 0.14775    |   0.0 |  0.03
Output  | 0.00024936 | 0.00024936 | 0.00024936 |   0.0 |  0.00
Modify  | 0.72408    | 0.72408    | 0.72408    |   0.0 |  0.12
Other   |            | 0.1038     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       533254 ave      533254 max      533254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533254
Ave neighs/atom = 133.3135
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 = 273.244604995744, Press = -2.53418401724464
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13878.954     -13878.954     -14021.458     -14021.458      275.68459      275.68459      47768.165      47768.165      1348.4506      1348.4506    
     23000  -13879.801     -13879.801     -14022.03      -14022.03       275.15115      275.15115      47876.085      47876.085     -1881.0858     -1881.0858    
Loop time of 579.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.149 ns/day, 160.864 hours/ns, 1.727 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 578.14     | 578.14     | 578.14     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14674    | 0.14674    | 0.14674    |   0.0 |  0.03
Output  | 0.00023976 | 0.00023976 | 0.00023976 |   0.0 |  0.00
Modify  | 0.72371    | 0.72371    | 0.72371    |   0.0 |  0.12
Other   |            | 0.1024     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533402 ave      533402 max      533402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533402
Ave neighs/atom = 133.3505
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 = 273.277551433831, Press = -2.09634323425441
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13879.801     -13879.801     -14022.03      -14022.03       275.15115      275.15115      47876.085      47876.085     -1881.0858     -1881.0858    
     24000  -13879.775     -13879.775     -14021.953     -14021.953      275.05227      275.05227      47827.688      47827.688     -392.63361     -392.63361    
Loop time of 587.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.134 hours/ns, 1.703 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 586.28     | 586.28     | 586.28     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15003    | 0.15003    | 0.15003    |   0.0 |  0.03
Output  | 0.00030869 | 0.00030869 | 0.00030869 |   0.0 |  0.00
Modify  | 0.74818    | 0.74818    | 0.74818    |   0.0 |  0.13
Other   |            | 0.104      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       532944 ave      532944 max      532944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532944
Ave neighs/atom = 133.236
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 = 273.215848082865, Press = 0.998803393651902
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13879.775     -13879.775     -14021.953     -14021.953      275.05227      275.05227      47827.688      47827.688     -392.63361     -392.63361    
     25000  -13881.999     -13881.999     -14023.453     -14023.453      273.6534       273.6534       47798.388      47798.388      288.02276      288.02276    
Loop time of 586.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.809 hours/ns, 1.706 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.12     | 585.12     | 585.12     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14895    | 0.14895    | 0.14895    |   0.0 |  0.03
Output  | 0.00019386 | 0.00019386 | 0.00019386 |   0.0 |  0.00
Modify  | 0.73924    | 0.73924    | 0.73924    |   0.0 |  0.13
Other   |            | 0.1034     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533426 ave      533426 max      533426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533426
Ave neighs/atom = 133.3565
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 = 273.172889030794, Press = -0.488697180927758
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13881.999     -13881.999     -14023.453     -14023.453      273.6534       273.6534       47798.388      47798.388      288.02276      288.02276    
     26000  -13876.594     -13876.594     -14018.828     -14018.828      275.16134      275.16134      47817.736      47817.736      169.88361      169.88361    
Loop time of 583.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 161.984 hours/ns, 1.715 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 582.16     | 582.16     | 582.16     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14777    | 0.14777    | 0.14777    |   0.0 |  0.03
Output  | 0.00019304 | 0.00019304 | 0.00019304 |   0.0 |  0.00
Modify  | 0.733      | 0.733      | 0.733      |   0.0 |  0.13
Other   |            | 0.1026     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533296 ave      533296 max      533296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533296
Ave neighs/atom = 133.324
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 = 273.101380741158, Press = -0.696396140953857
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13876.594     -13876.594     -14018.828     -14018.828      275.16134      275.16134      47817.736      47817.736      169.88361      169.88361    
     27000  -13878.815     -13878.815     -14021.781     -14021.781      276.57563      276.57563      47869.11       47869.11      -1541.6315     -1541.6315    
Loop time of 585.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.707 hours/ns, 1.707 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 584.76     | 584.76     | 584.76     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14788    | 0.14788    | 0.14788    |   0.0 |  0.03
Output  | 0.00019308 | 0.00019308 | 0.00019308 |   0.0 |  0.00
Modify  | 0.73308    | 0.73308    | 0.73308    |   0.0 |  0.13
Other   |            | 0.1029     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       533186 ave      533186 max      533186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533186
Ave neighs/atom = 133.2965
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
47817.0238867494

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0