# 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 2.8809780403971668*${_u_distance}
variable latticeconst_converted equal 2.8809780403971668*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097804039717
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  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 (28.809780 28.809780 28.809780)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2170404509    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2170404509*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2170404509 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_115454747503_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8129.4205   -8129.4205        -8200        -8200       273.15       273.15    23912.217    23912.217    3152.6418    3152.6418 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86454    273.86454    24137.804    24137.804    565.04853    565.04853 
Loop time of 151.099 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.572 ns/day, 41.972 hours/ns, 6.618 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.59     | 150.59     | 150.59     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10105    | 0.10105    | 0.10105    |   0.0 |  0.07
Output  | 0.00023304 | 0.00023304 | 0.00023304 |   0.0 |  0.00
Modify  | 0.35       | 0.35       | 0.35       |   0.0 |  0.23
Other   |            | 0.06022    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86454    273.86454    24137.804    24137.804    565.04853    565.04853 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35912    282.35912    24168.113    24168.113   -1972.6606   -1972.6606 
Loop time of 148.901 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.361 hours/ns, 6.716 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    | 148.39     | 148.39     | 148.39     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099615   | 0.099615   | 0.099615   |   0.0 |  0.07
Output  | 0.00018867 | 0.00018867 | 0.00018867 |   0.0 |  0.00
Modify  | 0.34771    | 0.34771    | 0.34771    |   0.0 |  0.23
Other   |            | 0.05949    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208358.0 ave      208358 max      208358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208358
Ave neighs/atom = 104.17900
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35912    282.35912    24168.113    24168.113   -1972.6606   -1972.6606 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01953    265.01953    24141.842    24141.842   -207.20114   -207.20114 
Loop time of 150.129 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.702 hours/ns, 6.661 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    | 149.61     | 149.61     | 149.61     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10098    | 0.10098    | 0.10098    |   0.0 |  0.07
Output  | 0.00019221 | 0.00019221 | 0.00019221 |   0.0 |  0.00
Modify  | 0.35433    | 0.35433    | 0.35433    |   0.0 |  0.24
Other   |            | 0.06035    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207846.0 ave      207846 max      207846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207846
Ave neighs/atom = 103.92300
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01953    265.01953    24141.842    24141.842   -207.20114   -207.20114 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.513    24142.513   -171.54564   -171.54564 
Loop time of 152.545 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.566 ns/day, 42.374 hours/ns, 6.555 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    | 152.02     | 152.02     | 152.02     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1017     | 0.1017     | 0.1017     |   0.0 |  0.07
Output  | 0.00018725 | 0.00018725 | 0.00018725 |   0.0 |  0.00
Modify  | 0.36282    | 0.36282    | 0.36282    |   0.0 |  0.24
Other   |            | 0.06087    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208190.0 ave      208190 max      208190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208190
Ave neighs/atom = 104.09500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.513    24142.513   -171.54564   -171.54564 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28162   -111.28162 
Loop time of 150.755 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.876 hours/ns, 6.633 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    | 150.24     | 150.24     | 150.24     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10104    | 0.10104    | 0.10104    |   0.0 |  0.07
Output  | 0.00015304 | 0.00015304 | 0.00015304 |   0.0 |  0.00
Modify  | 0.35618    | 0.35618    | 0.35618    |   0.0 |  0.24
Other   |            | 0.06068    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208290.0 ave      208290 max      208290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208290
Ave neighs/atom = 104.14500
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 = 268.61255838497, Press = 125.672086364985
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28162   -111.28162 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19337    270.19337    24125.977    24125.977    1526.0075    1526.0075 
Loop time of 149.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.577 ns/day, 41.582 hours/ns, 6.680 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    | 149.16     | 149.16     | 149.16     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10073    | 0.10073    | 0.10073    |   0.0 |  0.07
Output  | 0.00015547 | 0.00015547 | 0.00015547 |   0.0 |  0.00
Modify  | 0.3704     | 0.3704     | 0.3704     |   0.0 |  0.25
Other   |            | 0.06061    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208070.0 ave      208070 max      208070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208070
Ave neighs/atom = 104.03500
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 = 272.272811485002, Press = 50.0667294262532
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19337    270.19337    24125.977    24125.977    1526.0075    1526.0075 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0414    2131.0414 
Loop time of 149.564 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.546 hours/ns, 6.686 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    | 149.04     | 149.04     | 149.04     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099516   | 0.099516   | 0.099516   |   0.0 |  0.07
Output  | 0.00015382 | 0.00015382 | 0.00015382 |   0.0 |  0.00
Modify  | 0.36828    | 0.36828    | 0.36828    |   0.0 |  0.25
Other   |            | 0.0598     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208304.0 ave      208304 max      208304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208304
Ave neighs/atom = 104.15200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.399483575004, Press = -16.849392936026
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0414    2131.0414 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11455    265.11455    24166.632    24166.632    -1928.935    -1928.935 
Loop time of 148.974 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.382 hours/ns, 6.713 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    | 148.44     | 148.44     | 148.44     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10072    | 0.10072    | 0.10072    |   0.0 |  0.07
Output  | 0.00015411 | 0.00015411 | 0.00015411 |   0.0 |  0.00
Modify  | 0.36963    | 0.36963    | 0.36963    |   0.0 |  0.25
Other   |            | 0.05979    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208570.0 ave      208570 max      208570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208570
Ave neighs/atom = 104.28500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.672441837428, Press = -15.2893122274874
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11455    265.11455    24166.632    24166.632    -1928.935    -1928.935 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46958    272.46958    24160.427    24160.427   -1231.4783   -1231.4783 
Loop time of 149.166 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.579 ns/day, 41.435 hours/ns, 6.704 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    | 148.63     | 148.63     | 148.63     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10038    | 0.10038    | 0.10038    |   0.0 |  0.07
Output  | 0.00015712 | 0.00015712 | 0.00015712 |   0.0 |  0.00
Modify  | 0.37129    | 0.37129    | 0.37129    |   0.0 |  0.25
Other   |            | 0.05957    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207668.0 ave      207668 max      207668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207668
Ave neighs/atom = 103.83400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.932649482417, Press = 6.56028237773102
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46958    272.46958    24160.427    24160.427   -1231.4783   -1231.4783 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344    265.91713    265.91713    24129.399    24129.399    978.70216    978.70216 
Loop time of 150.014 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.671 hours/ns, 6.666 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    | 149.49     | 149.49     | 149.49     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10062    | 0.10062    | 0.10062    |   0.0 |  0.07
Output  | 0.00015531 | 0.00015531 | 0.00015531 |   0.0 |  0.00
Modify  | 0.36851    | 0.36851    | 0.36851    |   0.0 |  0.25
Other   |            | 0.05918    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207866.0 ave      207866 max      207866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207866
Ave neighs/atom = 103.93300
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 = 272.156823423891, Press = 6.91054855748907
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344    265.91713    265.91713    24129.399    24129.399    978.70216    978.70216 
   11000   -8054.0016   -8054.0016   -8127.6734   -8127.6734    285.11738    285.11738    24138.489    24138.489    366.66725    366.66725 
Loop time of 149.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.660 hours/ns, 6.668 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    | 149.45     | 149.45     | 149.45     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099082   | 0.099082   | 0.099082   |   0.0 |  0.07
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.36851    | 0.36851    | 0.36851    |   0.0 |  0.25
Other   |            | 0.06011    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208464.0 ave      208464 max      208464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208464
Ave neighs/atom = 104.23200
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 = 272.475354699219, Press = -1.34414499400951
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8054.0016   -8054.0016   -8127.6734   -8127.6734    285.11738    285.11738    24138.489    24138.489    366.66725    366.66725 
   12000   -8061.9827   -8061.9827   -8129.7447   -8129.7447    262.24597    262.24597    24149.338    24149.338   -1105.2482   -1105.2482 
Loop time of 149.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.525 hours/ns, 6.689 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    | 148.96     | 148.96     | 148.96     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099434   | 0.099434   | 0.099434   |   0.0 |  0.07
Output  | 0.00015339 | 0.00015339 | 0.00015339 |   0.0 |  0.00
Modify  | 0.36793    | 0.36793    | 0.36793    |   0.0 |  0.25
Other   |            | 0.06017    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208304.0 ave      208304 max      208304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208304
Ave neighs/atom = 104.15200
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 = 272.376128985083, Press = -3.53666711307726
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8061.9827   -8061.9827   -8129.7447   -8129.7447    262.24597    262.24597    24149.338    24149.338   -1105.2482   -1105.2482 
   13000    -8056.762    -8056.762   -8129.1609   -8129.1609    280.19132    280.19132    24171.559    24171.559   -2485.9311   -2485.9311 
Loop time of 149.686 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.577 ns/day, 41.580 hours/ns, 6.681 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    | 149.15     | 149.15     | 149.15     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10037    | 0.10037    | 0.10037    |   0.0 |  0.07
Output  | 0.00016065 | 0.00016065 | 0.00016065 |   0.0 |  0.00
Modify  | 0.37098    | 0.37098    | 0.37098    |   0.0 |  0.25
Other   |            | 0.06036    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208062.0 ave      208062 max      208062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208062
Ave neighs/atom = 104.03100
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 = 272.321413295263, Press = 4.54596177649851
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8056.762    -8056.762   -8129.1609   -8129.1609    280.19132    280.19132    24171.559    24171.559   -2485.9311   -2485.9311 
   14000   -8056.9985   -8056.9985   -8127.7101   -8127.7101    273.66113    273.66113    24116.555    24116.555    2046.3109    2046.3109 
Loop time of 148.444 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.234 hours/ns, 6.737 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    | 147.92     | 147.92     | 147.92     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099727   | 0.099727   | 0.099727   |   0.0 |  0.07
Output  | 0.00015483 | 0.00015483 | 0.00015483 |   0.0 |  0.00
Modify  | 0.368      | 0.368      | 0.368      |   0.0 |  0.25
Other   |            | 0.05968    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207646.0 ave      207646 max      207646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207646
Ave neighs/atom = 103.82300
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 = 272.381208677566, Press = 5.54874951467821
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8056.9985   -8056.9985   -8127.7101   -8127.7101    273.66113    273.66113    24116.555    24116.555    2046.3109    2046.3109 
   15000   -8058.1351   -8058.1351   -8129.3462   -8129.3462     275.5944     275.5944    24112.808    24112.808    1981.5857    1981.5857 
Loop time of 148.217 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.171 hours/ns, 6.747 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    | 147.69     | 147.69     | 147.69     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10029    | 0.10029    | 0.10029    |   0.0 |  0.07
Output  | 0.00015334 | 0.00015334 | 0.00015334 |   0.0 |  0.00
Modify  | 0.36547    | 0.36547    | 0.36547    |   0.0 |  0.25
Other   |            | 0.05968    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208632.0 ave      208632 max      208632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208632
Ave neighs/atom = 104.31600
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 = 272.548593800374, Press = -2.10740894116886
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8058.1351   -8058.1351   -8129.3462   -8129.3462     275.5944     275.5944    24112.808    24112.808    1981.5857    1981.5857 
   16000   -8054.4559   -8054.4559   -8127.1251   -8127.1251    281.23756    281.23756    24160.389    24160.389   -1478.5716   -1478.5716 
Loop time of 150.249 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.575 ns/day, 41.736 hours/ns, 6.656 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    | 149.72     | 149.72     | 149.72     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.07
Output  | 0.0001561  | 0.0001561  | 0.0001561  |   0.0 |  0.00
Modify  | 0.37196    | 0.37196    | 0.37196    |   0.0 |  0.25
Other   |            | 0.06027    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      209032.0 ave      209032 max      209032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209032
Ave neighs/atom = 104.51600
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 = 272.603456075559, Press = -2.51526999739776
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8054.4559   -8054.4559   -8127.1251   -8127.1251    281.23756    281.23756    24160.389    24160.389   -1478.5716   -1478.5716 
   17000   -8057.6734   -8057.6734   -8126.5204   -8126.5204     266.4452     266.4452    24164.877    24164.877   -1867.4866   -1867.4866 
Loop time of 149.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.578 ns/day, 41.535 hours/ns, 6.688 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    | 148.99     | 148.99     | 148.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10061    | 0.10061    | 0.10061    |   0.0 |  0.07
Output  | 0.00018974 | 0.00018974 | 0.00018974 |   0.0 |  0.00
Modify  | 0.37234    | 0.37234    | 0.37234    |   0.0 |  0.25
Other   |            | 0.06013    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207482.0 ave      207482 max      207482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207482
Ave neighs/atom = 103.74100
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 = 272.859526679397, Press = 1.47745888812174
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8057.6734   -8057.6734   -8126.5204   -8126.5204     266.4452     266.4452    24164.877    24164.877   -1867.4866   -1867.4866 
   18000   -8053.7615   -8053.7615   -8126.4868   -8126.4868    281.45466    281.45466    24127.709    24127.709    1409.0112    1409.0112 
Loop time of 147.855 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.071 hours/ns, 6.763 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    | 147.33     | 147.33     | 147.33     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099614   | 0.099614   | 0.099614   |   0.0 |  0.07
Output  | 0.00015462 | 0.00015462 | 0.00015462 |   0.0 |  0.00
Modify  | 0.36405    | 0.36405    | 0.36405    |   0.0 |  0.25
Other   |            | 0.06054    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      207572.0 ave      207572 max      207572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 207572
Ave neighs/atom = 103.78600
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 = 273.004581731892, Press = 7.09392232621962
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8053.7615   -8053.7615   -8126.4868   -8126.4868    281.45466    281.45466    24127.709    24127.709    1409.0112    1409.0112 
   19000   -8057.8352   -8057.8352   -8128.1094   -8128.1094    271.96851    271.96851    24093.712    24093.712    3749.3537    3749.3537 
Loop time of 150.088 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.691 hours/ns, 6.663 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    | 149.56     | 149.56     | 149.56     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099722   | 0.099722   | 0.099722   |   0.0 |  0.07
Output  | 0.00015922 | 0.00015922 | 0.00015922 |   0.0 |  0.00
Modify  | 0.37038    | 0.37038    | 0.37038    |   0.0 |  0.25
Other   |            | 0.05997    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      208396.0 ave      208396 max      208396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208396
Ave neighs/atom = 104.19800
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
24142.8656733494

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0