# 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 2.938573092222214*${_u_distance}
variable latticeconst_converted equal 2.938573092222214*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.93857309222221
Lattice spacing in x,y,z = 2.9385731 2.9385731 2.9385731
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.385731 29.385731 29.385731)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.385731 29.385731 29.385731)
  create_atoms CPU = 0.001 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 EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
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 25375.2010949908    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*1*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 25375.2010949908*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 25375.2010949908 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_677715648236_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -6974.841    -6974.841   -7045.4205   -7045.4205       273.15       273.15    25375.201    25375.201    2970.8883    2970.8883 
    1000   -7079.2186   -7079.2186   -7149.4828   -7149.4828    271.92949    271.92949    24173.094    24173.094   -2103.9646   -2103.9646 
Loop time of 13.7595 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.279 ns/day, 3.822 hours/ns, 72.677 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.439     | 13.439     | 13.439     |   0.0 | 97.67
Neigh   | 0.092559   | 0.092559   | 0.092559   |   0.0 |  0.67
Comm    | 0.046363   | 0.046363   | 0.046363   |   0.0 |  0.34
Output  | 0.00018032 | 0.00018032 | 0.00018032 |   0.0 |  0.00
Modify  | 0.15458    | 0.15458    | 0.15458    |   0.0 |  1.12
Other   |            | 0.02677    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5234.00 ave        5234 max        5234 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      305946.0 ave      305946 max      305946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 305946
Ave neighs/atom = 152.97300
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7079.2186   -7079.2186   -7149.4828   -7149.4828    271.92949    271.92949    24173.094    24173.094   -2103.9646   -2103.9646 
    2000   -7131.5045   -7131.5045    -7202.071    -7202.071    273.09969    273.09969    23576.072    23576.072    131.45087    131.45087 
Loop time of 13.1041 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.593 ns/day, 3.640 hours/ns, 76.312 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.82      | 12.82      | 12.82      |   0.0 | 97.83
Neigh   | 0.082337   | 0.082337   | 0.082337   |   0.0 |  0.63
Comm    | 0.04106    | 0.04106    | 0.04106    |   0.0 |  0.31
Output  | 0.00010839 | 0.00010839 | 0.00010839 |   0.0 |  0.00
Modify  | 0.13909    | 0.13909    | 0.13909    |   0.0 |  1.06
Other   |            | 0.02147    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5178.00 ave        5178 max        5178 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312208.0 ave      312208 max      312208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312208
Ave neighs/atom = 156.10400
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7131.5045   -7131.5045    -7202.071    -7202.071    273.09969    273.09969    23576.072    23576.072    131.45087    131.45087 
    3000   -7133.3834   -7133.3834    -7207.777    -7207.777    287.91115    287.91115    23489.799    23489.799    2522.3435    2522.3435 
Loop time of 12.995 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.649 ns/day, 3.610 hours/ns, 76.953 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.754     | 12.754     | 12.754     |   0.0 | 98.14
Neigh   | 0.040907   | 0.040907   | 0.040907   |   0.0 |  0.31
Comm    | 0.040469   | 0.040469   | 0.040469   |   0.0 |  0.31
Output  | 0.00010638 | 0.00010638 | 0.00010638 |   0.0 |  0.00
Modify  | 0.13847    | 0.13847    | 0.13847    |   0.0 |  1.07
Other   |            | 0.02112    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5171.00 ave        5171 max        5171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311856.0 ave      311856 max      311856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311856
Ave neighs/atom = 155.92800
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7133.3834   -7133.3834    -7207.777    -7207.777    287.91115    287.91115    23489.799    23489.799    2522.3435    2522.3435 
    4000   -7137.7265   -7137.7265   -7210.7257   -7210.7257    282.51433    282.51433    23507.076    23507.076    1537.0952    1537.0952 
Loop time of 12.7414 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.781 ns/day, 3.539 hours/ns, 78.484 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.541     | 12.541     | 12.541     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040009   | 0.040009   | 0.040009   |   0.0 |  0.31
Output  | 9.9873e-05 | 9.9873e-05 | 9.9873e-05 |   0.0 |  0.00
Modify  | 0.13864    | 0.13864    | 0.13864    |   0.0 |  1.09
Other   |            | 0.02129    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5181.00 ave        5181 max        5181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312128.0 ave      312128 max      312128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312128
Ave neighs/atom = 156.06400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7137.7265   -7137.7265   -7210.7257   -7210.7257    282.51433    282.51433    23507.076    23507.076    1537.0952    1537.0952 
    5000   -7142.2371   -7142.2371   -7210.9555   -7210.9555    265.94734    265.94734    23543.307    23543.307   -400.51139   -400.51139 
Loop time of 12.7779 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.762 ns/day, 3.549 hours/ns, 78.260 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.578     | 12.578     | 12.578     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039779   | 0.039779   | 0.039779   |   0.0 |  0.31
Output  | 5.8925e-05 | 5.8925e-05 | 5.8925e-05 |   0.0 |  0.00
Modify  | 0.13878    | 0.13878    | 0.13878    |   0.0 |  1.09
Other   |            | 0.02114    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5169.00 ave        5169 max        5169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312210.0 ave      312210 max      312210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312210
Ave neighs/atom = 156.10500
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 = 268.504035776405, Press = -155.135206673954
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7142.2371   -7142.2371   -7210.9555   -7210.9555    265.94734    265.94734    23543.307    23543.307   -400.51139   -400.51139 
    6000   -7142.6412   -7142.6412   -7212.0076   -7212.0076    268.45521    268.45521     23603.48     23603.48   -3680.9959   -3680.9959 
Loop time of 12.7837 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.759 ns/day, 3.551 hours/ns, 78.225 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.578     | 12.578     | 12.578     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039801   | 0.039801   | 0.039801   |   0.0 |  0.31
Output  | 8.4084e-05 | 8.4084e-05 | 8.4084e-05 |   0.0 |  0.00
Modify  | 0.14412    | 0.14412    | 0.14412    |   0.0 |  1.13
Other   |            | 0.02139    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5128.00 ave        5128 max        5128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310978.0 ave      310978 max      310978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310978
Ave neighs/atom = 155.48900
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 = 272.943023268634, Press = -19.7785740053425
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7142.6412   -7142.6412   -7212.0076   -7212.0076    268.45521    268.45521     23603.48     23603.48   -3680.9959   -3680.9959 
    7000   -7139.7834   -7139.7834   -7210.6168   -7210.6168     274.1329     274.1329    23551.292    23551.292   -771.42587   -771.42587 
Loop time of 12.671 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.819 ns/day, 3.520 hours/ns, 78.920 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.469     | 12.469     | 12.469     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039485   | 0.039485   | 0.039485   |   0.0 |  0.31
Output  | 5.9806e-05 | 5.9806e-05 | 5.9806e-05 |   0.0 |  0.00
Modify  | 0.14198    | 0.14198    | 0.14198    |   0.0 |  1.12
Other   |            | 0.02093    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310718.0 ave      310718 max      310718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310718
Ave neighs/atom = 155.35900
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 = 272.954031520617, Press = -5.94980221215829
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7139.7834   -7139.7834   -7210.6168   -7210.6168     274.1329     274.1329    23551.292    23551.292   -771.42587   -771.42587 
    8000   -7139.9828   -7139.9828   -7210.9391   -7210.9391    274.60848    274.60848    23553.308    23553.308   -1117.3632   -1117.3632 
Loop time of 12.8465 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.726 ns/day, 3.568 hours/ns, 77.843 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.638     | 12.638     | 12.638     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040547   | 0.040547   | 0.040547   |   0.0 |  0.32
Output  | 9.1315e-05 | 9.1315e-05 | 9.1315e-05 |   0.0 |  0.00
Modify  | 0.146      | 0.146      | 0.146      |   0.0 |  1.14
Other   |            | 0.022      |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5171.00 ave        5171 max        5171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311208.0 ave      311208 max      311208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311208
Ave neighs/atom = 155.60400
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 = 272.758140174387, Press = -0.155968714094243
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7139.9828   -7139.9828   -7210.9391   -7210.9391    274.60848    274.60848    23553.308    23553.308   -1117.3632   -1117.3632 
    9000   -7142.1701   -7142.1701   -7211.9568   -7211.9568    270.08163    270.08163    23570.073    23570.073   -1448.8304   -1448.8304 
Loop time of 12.6971 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.805 ns/day, 3.527 hours/ns, 78.758 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.494     | 12.494     | 12.494     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039767   | 0.039767   | 0.039767   |   0.0 |  0.31
Output  | 5.9976e-05 | 5.9976e-05 | 5.9976e-05 |   0.0 |  0.00
Modify  | 0.1422     | 0.1422     | 0.1422     |   0.0 |  1.12
Other   |            | 0.02092    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5151.00 ave        5151 max        5151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311066.0 ave      311066 max      311066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311066
Ave neighs/atom = 155.53300
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 = 272.541308221525, Press = -1.7697390747371
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7142.1701   -7142.1701   -7211.9568   -7211.9568    270.08163    270.08163    23570.073    23570.073   -1448.8304   -1448.8304 
   10000    -7144.385    -7144.385   -7215.3465   -7215.3465    274.62823    274.62823    23492.154    23492.154    3257.4359    3257.4359 
Loop time of 12.7145 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.795 ns/day, 3.532 hours/ns, 78.650 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.511     | 12.511     | 12.511     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039791   | 0.039791   | 0.039791   |   0.0 |  0.31
Output  | 5.9285e-05 | 5.9285e-05 | 5.9285e-05 |   0.0 |  0.00
Modify  | 0.14231    | 0.14231    | 0.14231    |   0.0 |  1.12
Other   |            | 0.02093    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5164.00 ave        5164 max        5164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310866.0 ave      310866 max      310866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310866
Ave neighs/atom = 155.43300
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 = 272.704673866939, Press = 17.5111116542374
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -7144.385    -7144.385   -7215.3465   -7215.3465    274.62823    274.62823    23492.154    23492.154    3257.4359    3257.4359 
   11000   -7139.7057   -7139.7057   -7211.3384   -7211.3384    277.22621    277.22621    23527.361    23527.361    988.79561    988.79561 
Loop time of 12.6979 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.804 ns/day, 3.527 hours/ns, 78.753 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.495     | 12.495     | 12.495     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03955    | 0.03955    | 0.03955    |   0.0 |  0.31
Output  | 8.3837e-05 | 8.3837e-05 | 8.3837e-05 |   0.0 |  0.00
Modify  | 0.14235    | 0.14235    | 0.14235    |   0.0 |  1.12
Other   |            | 0.02094    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5164.00 ave        5164 max        5164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311892.0 ave      311892 max      311892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311892
Ave neighs/atom = 155.94600
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 = 272.508903468408, Press = -6.58554771958272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7139.7057   -7139.7057   -7211.3384   -7211.3384    277.22621    277.22621    23527.361    23527.361    988.79561    988.79561 
   12000   -7142.2718   -7142.2718   -7212.0575   -7212.0575    270.07815    270.07815    23536.804    23536.804    527.11913    527.11913 
Loop time of 12.7113 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.797 ns/day, 3.531 hours/ns, 78.670 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.509     | 12.509     | 12.509     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039556   | 0.039556   | 0.039556   |   0.0 |  0.31
Output  | 6.0181e-05 | 6.0181e-05 | 6.0181e-05 |   0.0 |  0.00
Modify  | 0.14222    | 0.14222    | 0.14222    |   0.0 |  1.12
Other   |            | 0.02088    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5149.00 ave        5149 max        5149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311512.0 ave      311512 max      311512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311512
Ave neighs/atom = 155.75600
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 = 272.316782021769, Press = -4.26383451491039
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7142.2718   -7142.2718   -7212.0575   -7212.0575    270.07815    270.07815    23536.804    23536.804    527.11913    527.11913 
   13000   -7141.0343   -7141.0343   -7211.1169   -7211.1169    271.22709    271.22709    23534.997    23534.997    285.12038    285.12038 
Loop time of 12.7226 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.791 ns/day, 3.534 hours/ns, 78.600 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.519     | 12.519     | 12.519     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039995   | 0.039995   | 0.039995   |   0.0 |  0.31
Output  | 5.8757e-05 | 5.8757e-05 | 5.8757e-05 |   0.0 |  0.00
Modify  | 0.14249    | 0.14249    | 0.14249    |   0.0 |  1.12
Other   |            | 0.0209     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5168.00 ave        5168 max        5168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311230.0 ave      311230 max      311230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311230
Ave neighs/atom = 155.61500
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 = 272.677031743894, Press = -4.90384159261062
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7141.0343   -7141.0343   -7211.1169   -7211.1169    271.22709    271.22709    23534.997    23534.997    285.12038    285.12038 
   14000   -7137.1677   -7137.1677   -7208.0668   -7208.0668    274.38693    274.38693    23575.845    23575.845   -2406.9651   -2406.9651 
Loop time of 12.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.799 ns/day, 3.530 hours/ns, 78.690 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.505     | 12.505     | 12.505     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039699   | 0.039699   | 0.039699   |   0.0 |  0.31
Output  | 4.5974e-05 | 4.5974e-05 | 4.5974e-05 |   0.0 |  0.00
Modify  | 0.14235    | 0.14235    | 0.14235    |   0.0 |  1.12
Other   |            | 0.02102    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5172.00 ave        5172 max        5172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311152.0 ave      311152 max      311152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311152
Ave neighs/atom = 155.57600
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 = 272.883954953863, Press = -9.28878462972018
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7137.1677   -7137.1677   -7208.0668   -7208.0668    274.38693    274.38693    23575.845    23575.845   -2406.9651   -2406.9651 
   15000   -7138.3545   -7138.3545   -7209.2965   -7209.2965    274.55315    274.55315    23577.658    23577.658   -2747.2902   -2747.2902 
Loop time of 12.7005 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.803 ns/day, 3.528 hours/ns, 78.737 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.497     | 12.497     | 12.497     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039784   | 0.039784   | 0.039784   |   0.0 |  0.31
Output  | 5.9905e-05 | 5.9905e-05 | 5.9905e-05 |   0.0 |  0.00
Modify  | 0.14231    | 0.14231    | 0.14231    |   0.0 |  1.12
Other   |            | 0.02094    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5158.00 ave        5158 max        5158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311076.0 ave      311076 max      311076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311076
Ave neighs/atom = 155.53800
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 = 273.016673145868, Press = 6.47139657545613
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7138.3545   -7138.3545   -7209.2965   -7209.2965    274.55315    274.55315    23577.658    23577.658   -2747.2902   -2747.2902 
   16000   -7141.9536   -7141.9536   -7212.0265   -7212.0265    271.18955    271.18955    23550.855    23550.855   -78.721792   -78.721792 
Loop time of 12.6952 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.806 ns/day, 3.526 hours/ns, 78.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.492     | 12.492     | 12.492     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039523   | 0.039523   | 0.039523   |   0.0 |  0.31
Output  | 8.3371e-05 | 8.3371e-05 | 8.3371e-05 |   0.0 |  0.00
Modify  | 0.14235    | 0.14235    | 0.14235    |   0.0 |  1.12
Other   |            | 0.02108    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5163.00 ave        5163 max        5163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310832.0 ave      310832 max      310832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310832
Ave neighs/atom = 155.41600
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 = 273.099877771239, Press = -0.214208295683114
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7141.9536   -7141.9536   -7212.0265   -7212.0265    271.18955    271.18955    23550.855    23550.855   -78.721792   -78.721792 
   17000   -7139.2677   -7139.2677   -7209.3766   -7209.3766    271.32872    271.32872    23528.027    23528.027    1079.5086    1079.5086 
Loop time of 12.6755 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.816 ns/day, 3.521 hours/ns, 78.892 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.473     | 12.473     | 12.473     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039595   | 0.039595   | 0.039595   |   0.0 |  0.31
Output  | 7.2477e-05 | 7.2477e-05 | 7.2477e-05 |   0.0 |  0.00
Modify  | 0.14197    | 0.14197    | 0.14197    |   0.0 |  1.12
Other   |            | 0.02093    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5146.00 ave        5146 max        5146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311018.0 ave      311018 max      311018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311018
Ave neighs/atom = 155.50900
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 = 273.033345725179, Press = 6.05164880188203
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7139.2677   -7139.2677   -7209.3766   -7209.3766    271.32872    271.32872    23528.027    23528.027    1079.5086    1079.5086 
   18000   -7143.8414   -7143.8414   -7212.8952   -7212.8952    267.24505    267.24505     23526.12     23526.12    1064.9274    1064.9274 
Loop time of 12.6918 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.808 ns/day, 3.526 hours/ns, 78.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.489     | 12.489     | 12.489     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039662   | 0.039662   | 0.039662   |   0.0 |  0.31
Output  | 8.3549e-05 | 8.3549e-05 | 8.3549e-05 |   0.0 |  0.00
Modify  | 0.14213    | 0.14213    | 0.14213    |   0.0 |  1.12
Other   |            | 0.02094    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5158.00 ave        5158 max        5158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311506.0 ave      311506 max      311506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311506
Ave neighs/atom = 155.75300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.852891187699, Press = -1.27942079758345
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7143.8414   -7143.8414   -7212.8952   -7212.8952    267.24505    267.24505     23526.12     23526.12    1064.9274    1064.9274 
   19000   -7141.6764   -7141.6764   -7210.0119   -7210.0119    264.46565    264.46565    23534.922    23534.922    1149.9397    1149.9397 
Loop time of 12.7065 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.800 ns/day, 3.530 hours/ns, 78.700 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.504     | 12.504     | 12.504     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039525   | 0.039525   | 0.039525   |   0.0 |  0.31
Output  | 8.445e-05  | 8.445e-05  | 8.445e-05  |   0.0 |  0.00
Modify  | 0.14239    | 0.14239    | 0.14239    |   0.0 |  1.12
Other   |            | 0.02084    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5166.00 ave        5166 max        5166 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311406.0 ave      311406 max      311406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311406
Ave neighs/atom = 155.70300
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 = 272.8933135017, Press = -3.24754309408239
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7141.6764   -7141.6764   -7210.0119   -7210.0119    264.46565    264.46565    23534.922    23534.922    1149.9397    1149.9397 
   20000   -7141.3019   -7141.3019   -7211.2241   -7211.2241    270.60629    270.60629    23553.225    23553.225   -951.05747   -951.05747 
Loop time of 12.6808 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.813 ns/day, 3.522 hours/ns, 78.859 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.478     | 12.478     | 12.478     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039662   | 0.039662   | 0.039662   |   0.0 |  0.31
Output  | 6.0024e-05 | 6.0024e-05 | 6.0024e-05 |   0.0 |  0.00
Modify  | 0.14232    | 0.14232    | 0.14232    |   0.0 |  1.12
Other   |            | 0.02096    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5157.00 ave        5157 max        5157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311186.0 ave      311186 max      311186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311186
Ave neighs/atom = 155.59300
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 = 272.979373950947, Press = 0.800416980494652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7141.3019   -7141.3019   -7211.2241   -7211.2241    270.60629    270.60629    23553.225    23553.225   -951.05747   -951.05747 
   21000   -7143.9641   -7143.9641   -7211.9931   -7211.9931    263.27938    263.27938    23522.619    23522.619    1081.1086    1081.1086 
Loop time of 12.6911 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.808 ns/day, 3.525 hours/ns, 78.795 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.488     | 12.488     | 12.488     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039867   | 0.039867   | 0.039867   |   0.0 |  0.31
Output  | 8.1305e-05 | 8.1305e-05 | 8.1305e-05 |   0.0 |  0.00
Modify  | 0.14228    | 0.14228    | 0.14228    |   0.0 |  1.12
Other   |            | 0.02099    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5154.00 ave        5154 max        5154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311212.0 ave      311212 max      311212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311212
Ave neighs/atom = 155.60600
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
23542.4589894529

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0