# 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 2.938573218882084*${_u_distance}
variable latticeconst_converted equal 2.938573218882084*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.93857321888208
Lattice spacing in x,y,z = 2.9385732 2.9385732 2.9385732
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 (29.385732 29.385732 29.385732)
  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 (29.385732 29.385732 29.385732)
  create_atoms CPU = 0.002 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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 25375.2043761954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2043761954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2043761954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2043761954/(1*1*${_u_distance})
variable      V0_metal equal 25375.2043761954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 25375.2043761954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 25375.2043761954 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_715003088863_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   -6969.6732   -6969.6732   -7045.4205   -7045.4205       293.15       293.15    25375.204    25375.204    3188.4646    3188.4646 
    1000   -7068.2742   -7068.2742   -7142.8598   -7142.8598    288.65402    288.65402    24083.154    24083.154    1265.2265    1265.2265 
Loop time of 30.2029 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.861 ns/day, 8.390 hours/ns, 33.109 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    | 29.466     | 29.466     | 29.466     |   0.0 | 97.56
Neigh   | 0.19502    | 0.19502    | 0.19502    |   0.0 |  0.65
Comm    | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.42
Output  | 0.00019455 | 0.00019455 | 0.00019455 |   0.0 |  0.00
Modify  | 0.35054    | 0.35054    | 0.35054    |   0.0 |  1.16
Other   |            | 0.06481    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5225.00 ave        5225 max        5225 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:      306914.0 ave      306914 max      306914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 306914
Ave neighs/atom = 153.45700
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   -7068.2742   -7068.2742   -7142.8598   -7142.8598    288.65402    288.65402    24083.154    24083.154    1265.2265    1265.2265 
    2000    -7119.442    -7119.442   -7193.1588   -7193.1588    285.29144    285.29144    23500.387    23500.387     1861.434     1861.434 
Loop time of 31.0791 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.176 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    | 30.353     | 30.353     | 30.353     |   0.0 | 97.67
Neigh   | 0.19239    | 0.19239    | 0.19239    |   0.0 |  0.62
Comm    | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.39
Output  | 0.00019697 | 0.00019697 | 0.00019697 |   0.0 |  0.00
Modify  | 0.34753    | 0.34753    | 0.34753    |   0.0 |  1.12
Other   |            | 0.06411    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5204.00 ave        5204 max        5204 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:      311992.0 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 155.99600
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    -7119.442    -7119.442   -7193.1588   -7193.1588    285.29144    285.29144    23500.387    23500.387     1861.434     1861.434 
    3000   -7129.7244   -7129.7244   -7204.0637   -7204.0637    287.70092    287.70092    23488.036    23488.036    812.53781    812.53781 
Loop time of 31.2605 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.764 ns/day, 8.683 hours/ns, 31.989 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    | 30.63      | 30.63      | 30.63      |   0.0 | 97.98
Neigh   | 0.093966   | 0.093966   | 0.093966   |   0.0 |  0.30
Comm    | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.39
Output  | 0.00018669 | 0.00018669 | 0.00018669 |   0.0 |  0.00
Modify  | 0.35075    | 0.35075    | 0.35075    |   0.0 |  1.12
Other   |            | 0.06481    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5175.00 ave        5175 max        5175 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:      311782.0 ave      311782 max      311782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311782
Ave neighs/atom = 155.89100
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   -7129.7244   -7129.7244   -7204.0637   -7204.0637    287.70092    287.70092    23488.036    23488.036    812.53781    812.53781 
    4000   -7130.8744   -7130.8744   -7205.5139   -7205.5139    288.86256    288.86256    23526.556    23526.556    -1253.681    -1253.681 
Loop time of 31.4737 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.745 ns/day, 8.743 hours/ns, 31.773 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    | 30.931     | 30.931     | 30.931     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12074    | 0.12074    | 0.12074    |   0.0 |  0.38
Output  | 0.00019001 | 0.00019001 | 0.00019001 |   0.0 |  0.00
Modify  | 0.35671    | 0.35671    | 0.35671    |   0.0 |  1.13
Other   |            | 0.06551    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5177.00 ave        5177 max        5177 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:      312300.0 ave      312300 max      312300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312300
Ave neighs/atom = 156.15000
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   -7130.8744   -7130.8744   -7205.5139   -7205.5139    288.86256    288.86256    23526.556    23526.556    -1253.681    -1253.681 
    5000    -7127.232    -7127.232   -7205.6549   -7205.6549    303.50465    303.50465    23495.005    23495.005   -1312.4812   -1312.4812 
Loop time of 31.215 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.768 ns/day, 8.671 hours/ns, 32.036 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    | 30.679     | 30.679     | 30.679     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11923    | 0.11923    | 0.11923    |   0.0 |  0.38
Output  | 0.00020655 | 0.00020655 | 0.00020655 |   0.0 |  0.00
Modify  | 0.35193    | 0.35193    | 0.35193    |   0.0 |  1.13
Other   |            | 0.06476    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5155.00 ave        5155 max        5155 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:      310412.0 ave      310412 max      310412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310412
Ave neighs/atom = 155.20600
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 = 296.668803476687, Press = -66.8690051327855
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    -7127.232    -7127.232   -7205.6549   -7205.6549    303.50465    303.50465    23495.005    23495.005   -1312.4812   -1312.4812 
    6000   -7131.8371   -7131.8371   -7204.7473   -7204.7473    282.17002    282.17002    23490.172    23490.172    1481.0463    1481.0463 
Loop time of 31.4784 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.745 ns/day, 8.744 hours/ns, 31.768 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    | 30.917     | 30.917     | 30.917     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12063    | 0.12063    | 0.12063    |   0.0 |  0.38
Output  | 0.00015424 | 0.00015424 | 0.00015424 |   0.0 |  0.00
Modify  | 0.37589    | 0.37589    | 0.37589    |   0.0 |  1.19
Other   |            | 0.06469    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5170.00 ave        5170 max        5170 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:      311486.0 ave      311486 max      311486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311486
Ave neighs/atom = 155.74300
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 = 291.179536360354, Press = 65.779694171248
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   -7131.8371   -7131.8371   -7204.7473   -7204.7473    282.17002    282.17002    23490.172    23490.172    1481.0463    1481.0463 
    7000   -7130.1059   -7130.1059   -7205.1874   -7205.1874     290.5731     290.5731    23541.186    23541.186   -1998.2891   -1998.2891 
Loop time of 31.7326 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.723 ns/day, 8.815 hours/ns, 31.513 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    | 31.168     | 31.168     | 31.168     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.38
Output  | 0.00015703 | 0.00015703 | 0.00015703 |   0.0 |  0.00
Modify  | 0.37754    | 0.37754    | 0.37754    |   0.0 |  1.19
Other   |            | 0.06547    |            |       |  0.21

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:      311898.0 ave      311898 max      311898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311898
Ave neighs/atom = 155.94900
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 = 293.092457896734, Press = -17.1583227037733
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   -7130.1059   -7130.1059   -7205.1874   -7205.1874     290.5731     290.5731    23541.186    23541.186   -1998.2891   -1998.2891 
    8000   -7128.7285   -7128.7285   -7204.6294   -7204.6294     293.7445     293.7445    23471.172    23471.172    1707.2004    1707.2004 
Loop time of 31.2355 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.766 ns/day, 8.677 hours/ns, 32.015 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    | 30.679     | 30.679     | 30.679     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.39
Output  | 0.00014881 | 0.00014881 | 0.00014881 |   0.0 |  0.00
Modify  | 0.37118    | 0.37118    | 0.37118    |   0.0 |  1.19
Other   |            | 0.06435    |            |       |  0.21

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:      310878.0 ave      310878 max      310878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310878
Ave neighs/atom = 155.43900
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 = 292.807921205849, Press = 5.7850304019948
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   -7128.7285   -7128.7285   -7204.6294   -7204.6294     293.7445     293.7445    23471.172    23471.172    1707.2004    1707.2004 
    9000   -7133.8007   -7133.8007    -7208.399    -7208.399    288.70313    288.70313    23481.404    23481.404    921.81364    921.81364 
Loop time of 30.5498 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.828 ns/day, 8.486 hours/ns, 32.733 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    | 30.003     | 30.003     | 30.003     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11921    | 0.11921    | 0.11921    |   0.0 |  0.39
Output  | 0.00015124 | 0.00015124 | 0.00015124 |   0.0 |  0.00
Modify  | 0.36317    | 0.36317    | 0.36317    |   0.0 |  1.19
Other   |            | 0.06466    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5195.00 ave        5195 max        5195 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:      312070.0 ave      312070 max      312070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312070
Ave neighs/atom = 156.03500
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 = 292.6372893816, Press = 6.81698469293033
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   -7133.8007   -7133.8007    -7208.399    -7208.399    288.70313    288.70313    23481.404    23481.404    921.81364    921.81364 
   10000    -7126.656    -7126.656   -7202.6181   -7202.6181    293.98102    293.98102    23516.782    23516.782    423.83287    423.83287 
Loop time of 30.3405 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.848 ns/day, 8.428 hours/ns, 32.959 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    | 29.793     | 29.793     | 29.793     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11793    | 0.11793    | 0.11793    |   0.0 |  0.39
Output  | 0.0001518  | 0.0001518  | 0.0001518  |   0.0 |  0.00
Modify  | 0.36383    | 0.36383    | 0.36383    |   0.0 |  1.20
Other   |            | 0.06513    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5153.00 ave        5153 max        5153 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:      311862.0 ave      311862 max      311862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311862
Ave neighs/atom = 155.93100
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 = 292.517118726671, Press = -4.33043437099372
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    -7126.656    -7126.656   -7202.6181   -7202.6181    293.98102    293.98102    23516.782    23516.782    423.83287    423.83287 
   11000   -7129.4789   -7129.4789   -7206.6455   -7206.6455    298.64283    298.64283    23512.727    23512.727   -1588.9568   -1588.9568 
Loop time of 30.8982 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.796 ns/day, 8.583 hours/ns, 32.364 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    | 30.338     | 30.338     | 30.338     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12044    | 0.12044    | 0.12044    |   0.0 |  0.39
Output  | 0.00019372 | 0.00019372 | 0.00019372 |   0.0 |  0.00
Modify  | 0.37409    | 0.37409    | 0.37409    |   0.0 |  1.21
Other   |            | 0.06583    |            |       |  0.21

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:      311180.0 ave      311180 max      311180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311180
Ave neighs/atom = 155.59000
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 = 292.37196894062, Press = 20.1380135441052
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   -7129.4789   -7129.4789   -7206.6455   -7206.6455    298.64283    298.64283    23512.727    23512.727   -1588.9568   -1588.9568 
   12000   -7132.1886   -7132.1886   -7206.3062   -7206.3062    286.84283    286.84283    23492.963    23492.963    227.85749    227.85749 
Loop time of 29.9459 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.885 ns/day, 8.318 hours/ns, 33.394 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    | 29.403     | 29.403     | 29.403     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11761    | 0.11761    | 0.11761    |   0.0 |  0.39
Output  | 0.00015509 | 0.00015509 | 0.00015509 |   0.0 |  0.00
Modify  | 0.36112    | 0.36112    | 0.36112    |   0.0 |  1.21
Other   |            | 0.06402    |            |       |  0.21

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:      311504.0 ave      311504 max      311504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311504
Ave neighs/atom = 155.75200
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 = 292.305804352965, Press = -7.87659262221442
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   -7132.1886   -7132.1886   -7206.3062   -7206.3062    286.84283    286.84283    23492.963    23492.963    227.85749    227.85749 
   13000   -7128.4641   -7128.4641   -7203.5889   -7203.5889    290.74094    290.74094     23517.02     23517.02    178.24364    178.24364 
Loop time of 32.1492 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.687 ns/day, 8.930 hours/ns, 31.105 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    | 31.585     | 31.585     | 31.585     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.38
Output  | 0.00015629 | 0.00015629 | 0.00015629 |   0.0 |  0.00
Modify  | 0.37703    | 0.37703    | 0.37703    |   0.0 |  1.17
Other   |            | 0.06523    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5173.00 ave        5173 max        5173 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:      311484.0 ave      311484 max      311484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311484
Ave neighs/atom = 155.74200
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 = 292.476772163224, Press = 5.18037796594005
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   -7128.4641   -7128.4641   -7203.5889   -7203.5889    290.74094    290.74094     23517.02     23517.02    178.24364    178.24364 
   14000   -7128.0163   -7128.0163   -7203.8325   -7203.8325    293.41657    293.41657    23488.809    23488.809    917.48268    917.48268 
Loop time of 30.0632 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.874 ns/day, 8.351 hours/ns, 33.263 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    | 29.521     | 29.521     | 29.521     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11654    | 0.11654    | 0.11654    |   0.0 |  0.39
Output  | 0.00015254 | 0.00015254 | 0.00015254 |   0.0 |  0.00
Modify  | 0.36124    | 0.36124    | 0.36124    |   0.0 |  1.20
Other   |            | 0.06428    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5139.00 ave        5139 max        5139 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:      311410.0 ave      311410 max      311410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311410
Ave neighs/atom = 155.70500
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 = 292.68897232788, Press = -1.47975513723219
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   -7128.0163   -7128.0163   -7203.8325   -7203.8325    293.41657    293.41657    23488.809    23488.809    917.48268    917.48268 
   15000   -7131.3912   -7131.3912   -7205.5748   -7205.5748    287.09811    287.09811    23491.261    23491.261    1088.7889    1088.7889 
Loop time of 31.0407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.622 hours/ns, 32.216 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    | 30.476     | 30.476     | 30.476     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12127    | 0.12127    | 0.12127    |   0.0 |  0.39
Output  | 0.00019596 | 0.00019596 | 0.00019596 |   0.0 |  0.00
Modify  | 0.37742    | 0.37742    | 0.37742    |   0.0 |  1.22
Other   |            | 0.06547    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5175.00 ave        5175 max        5175 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:      311784.0 ave      311784 max      311784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311784
Ave neighs/atom = 155.89200
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 = 292.805144888573, Press = 5.9900296544288
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   -7131.3912   -7131.3912   -7205.5748   -7205.5748    287.09811    287.09811    23491.261    23491.261    1088.7889    1088.7889 
   16000   -7132.6585   -7132.6585   -7207.6573   -7207.6573    290.25324    290.25324    23500.008    23500.008    363.65559    363.65559 
Loop time of 30.3521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.847 ns/day, 8.431 hours/ns, 32.947 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    | 29.799     | 29.799     | 29.799     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.39
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.36821    | 0.36821    | 0.36821    |   0.0 |  1.21
Other   |            | 0.0657     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5173.00 ave        5173 max        5173 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 = 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 = 292.816494295333, Press = 4.28055801935943
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   -7132.6585   -7132.6585   -7207.6573   -7207.6573    290.25324    290.25324    23500.008    23500.008    363.65559    363.65559 
   17000   -7129.0802   -7129.0802   -7205.1636   -7205.1636    294.45067    294.45067    23526.194    23526.194   -1778.1983   -1778.1983 
Loop time of 31.4733 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.745 ns/day, 8.743 hours/ns, 31.773 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    | 30.909     | 30.909     | 30.909     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12086    | 0.12086    | 0.12086    |   0.0 |  0.38
Output  | 0.00015444 | 0.00015444 | 0.00015444 |   0.0 |  0.00
Modify  | 0.37776    | 0.37776    | 0.37776    |   0.0 |  1.20
Other   |            | 0.06506    |            |       |  0.21

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:      311814.0 ave      311814 max      311814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311814
Ave neighs/atom = 155.90700
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 = 292.591692705895, Press = -0.740307113410268
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   -7129.0802   -7129.0802   -7205.1636   -7205.1636    294.45067    294.45067    23526.194    23526.194   -1778.1983   -1778.1983 
   18000   -7131.4969   -7131.4969   -7209.3068   -7209.3068     301.1325     301.1325    23488.767    23488.767    185.40558    185.40558 
Loop time of 30.9274 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.794 ns/day, 8.591 hours/ns, 32.334 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    | 30.37      | 30.37      | 30.37      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12031    | 0.12031    | 0.12031    |   0.0 |  0.39
Output  | 0.00015429 | 0.00015429 | 0.00015429 |   0.0 |  0.00
Modify  | 0.37192    | 0.37192    | 0.37192    |   0.0 |  1.20
Other   |            | 0.06486    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5160.00 ave        5160 max        5160 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:      311652.0 ave      311652 max      311652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311652
Ave neighs/atom = 155.82600
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 = 292.607328484947, Press = -0.145067094807267
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   -7131.4969   -7131.4969   -7209.3068   -7209.3068     301.1325     301.1325    23488.767    23488.767    185.40558    185.40558 
   19000    -7126.921    -7126.921   -7205.5781   -7205.5781    304.41097    304.41097    23514.036    23514.036   -1017.9327   -1017.9327 
Loop time of 30.3385 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.848 ns/day, 8.427 hours/ns, 32.961 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    | 29.792     | 29.792     | 29.792     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11856    | 0.11856    | 0.11856    |   0.0 |  0.39
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.36364    | 0.36364    | 0.36364    |   0.0 |  1.20
Other   |            | 0.06464    |            |       |  0.21

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:      311820.0 ave      311820 max      311820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311820
Ave neighs/atom = 155.91000
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 = 292.798318628698, Press = -3.81023265716475
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    -7126.921    -7126.921   -7205.5781   -7205.5781    304.41097    304.41097    23514.036    23514.036   -1017.9327   -1017.9327 
   20000   -7129.8007   -7129.8007     -7205.65     -7205.65     293.5446     293.5446    23465.379    23465.379    2809.0117    2809.0117 
Loop time of 30.7517 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.810 ns/day, 8.542 hours/ns, 32.518 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    | 30.2       | 30.2       | 30.2       |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11814    | 0.11814    | 0.11814    |   0.0 |  0.38
Output  | 0.00015602 | 0.00015602 | 0.00015602 |   0.0 |  0.00
Modify  | 0.3686     | 0.3686     | 0.3686     |   0.0 |  1.20
Other   |            | 0.06435    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5160.00 ave        5160 max        5160 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:      311390.0 ave      311390 max      311390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311390
Ave neighs/atom = 155.69500
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 = 292.818988285353, Press = 4.81039009172213
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   -7129.8007   -7129.8007     -7205.65     -7205.65     293.5446     293.5446    23465.379    23465.379    2809.0117    2809.0117 
   21000   -7128.2579   -7128.2579   -7204.3112   -7204.3112    294.33437    294.33437    23507.567    23507.567   -456.01294   -456.01294 
Loop time of 30.5152 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.831 ns/day, 8.476 hours/ns, 32.771 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    | 29.962     | 29.962     | 29.962     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.39
Output  | 0.00015274 | 0.00015274 | 0.00015274 |   0.0 |  0.00
Modify  | 0.36981    | 0.36981    | 0.36981    |   0.0 |  1.21
Other   |            | 0.06418    |            |       |  0.21

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:      311940.0 ave      311940 max      311940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311940
Ave neighs/atom = 155.97000
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 = 292.947134972693, Press = 3.0028921694888
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 
   21000   -7128.2579   -7128.2579   -7204.3112   -7204.3112    294.33437    294.33437    23507.567    23507.567   -456.01294   -456.01294 
   22000   -7133.1387   -7133.1387   -7205.6536   -7205.6536    280.64013    280.64013    23532.166    23532.166   -1721.2152   -1721.2152 
Loop time of 30.9936 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.788 ns/day, 8.609 hours/ns, 32.265 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    | 30.44      | 30.44      | 30.44      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11887    | 0.11887    | 0.11887    |   0.0 |  0.38
Output  | 0.00015271 | 0.00015271 | 0.00015271 |   0.0 |  0.00
Modify  | 0.37063    | 0.37063    | 0.37063    |   0.0 |  1.20
Other   |            | 0.06435    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5134.00 ave        5134 max        5134 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:      311482.0 ave      311482 max      311482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311482
Ave neighs/atom = 155.74100
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 = 292.819376590053, Press = 2.28979768344946
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 
   22000   -7133.1387   -7133.1387   -7205.6536   -7205.6536    280.64013    280.64013    23532.166    23532.166   -1721.2152   -1721.2152 
   23000   -7130.3314   -7130.3314   -7204.6568   -7204.6568    287.64713    287.64713    23502.718    23502.718    261.58905    261.58905 
Loop time of 31.6258 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.732 ns/day, 8.785 hours/ns, 31.620 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    | 31.057     | 31.057     | 31.057     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.39
Output  | 0.00019203 | 0.00019203 | 0.00019203 |   0.0 |  0.00
Modify  | 0.38022    | 0.38022    | 0.38022    |   0.0 |  1.20
Other   |            | 0.06583    |            |       |  0.21

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:      311110.0 ave      311110 max      311110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311110
Ave neighs/atom = 155.55500
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 = 292.854903868353, Press = -2.52355980917471
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 
   23000   -7130.3314   -7130.3314   -7204.6568   -7204.6568    287.64713    287.64713    23502.718    23502.718    261.58905    261.58905 
   24000   -7128.6565   -7128.6565   -7204.6718   -7204.6718    294.18734    294.18734    23493.711    23493.711    577.15759    577.15759 
Loop time of 30.9021 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.796 ns/day, 8.584 hours/ns, 32.360 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    | 30.338     | 30.338     | 30.338     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.39
Output  | 0.00020191 | 0.00020191 | 0.00020191 |   0.0 |  0.00
Modify  | 0.37772    | 0.37772    | 0.37772    |   0.0 |  1.22
Other   |            | 0.06535    |            |       |  0.21

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:      311796.0 ave      311796 max      311796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311796
Ave neighs/atom = 155.89800
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 = 292.93703718988, Press = -3.52110150799001
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 
   24000   -7128.6565   -7128.6565   -7204.6718   -7204.6718    294.18734    294.18734    23493.711    23493.711    577.15759    577.15759 
   25000   -7133.4246   -7133.4246   -7207.3721   -7207.3721     286.1845     286.1845    23473.279    23473.279     2160.569     2160.569 
Loop time of 30.922 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.794 ns/day, 8.589 hours/ns, 32.339 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    | 30.365     | 30.365     | 30.365     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12074    | 0.12074    | 0.12074    |   0.0 |  0.39
Output  | 0.00015195 | 0.00015195 | 0.00015195 |   0.0 |  0.00
Modify  | 0.37159    | 0.37159    | 0.37159    |   0.0 |  1.20
Other   |            | 0.06448    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5183.00 ave        5183 max        5183 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:      311570.0 ave      311570 max      311570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311570
Ave neighs/atom = 155.78500
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 = 292.937628425587, Press = 5.44196224018293
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 
   25000   -7133.4246   -7133.4246   -7207.3721   -7207.3721     286.1845     286.1845    23473.279    23473.279     2160.569     2160.569 
   26000   -7129.3573   -7129.3573   -7205.7639   -7205.7639     295.7018     295.7018    23490.745    23490.745    399.43374    399.43374 
Loop time of 30.6837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.816 ns/day, 8.523 hours/ns, 32.591 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    | 30.134     | 30.134     | 30.134     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11828    | 0.11828    | 0.11828    |   0.0 |  0.39
Output  | 0.00015108 | 0.00015108 | 0.00015108 |   0.0 |  0.00
Modify  | 0.3666     | 0.3666     | 0.3666     |   0.0 |  1.19
Other   |            | 0.06479    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5145.00 ave        5145 max        5145 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:      311932.0 ave      311932 max      311932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311932
Ave neighs/atom = 155.96600
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 = 292.931062918181, Press = 0.895714483660966
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 
   26000   -7129.3573   -7129.3573   -7205.7639   -7205.7639     295.7018     295.7018    23490.745    23490.745    399.43374    399.43374 
   27000   -7124.4524   -7124.4524   -7203.8946   -7203.8946    307.44949    307.44949    23525.825    23525.825   -1286.4847   -1286.4847 
Loop time of 30.1575 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.865 ns/day, 8.377 hours/ns, 33.159 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    | 29.613     | 29.613     | 29.613     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11831    | 0.11831    | 0.11831    |   0.0 |  0.39
Output  | 0.00015244 | 0.00015244 | 0.00015244 |   0.0 |  0.00
Modify  | 0.3629     | 0.3629     | 0.3629     |   0.0 |  1.20
Other   |            | 0.06354    |            |       |  0.21

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:      312028.0 ave      312028 max      312028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312028
Ave neighs/atom = 156.01400
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 = 292.978667621753, Press = 2.43873743353476
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 
   27000   -7124.4524   -7124.4524   -7203.8946   -7203.8946    307.44949    307.44949    23525.825    23525.825   -1286.4847   -1286.4847 
   28000   -7130.6834   -7130.6834   -7205.2157   -7205.2157    288.44804    288.44804    23525.044    23525.044   -1360.9582   -1360.9582 
Loop time of 31.2734 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.976 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    | 30.712     | 30.712     | 30.712     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12045    | 0.12045    | 0.12045    |   0.0 |  0.39
Output  | 0.00014966 | 0.00014966 | 0.00014966 |   0.0 |  0.00
Modify  | 0.37537    | 0.37537    | 0.37537    |   0.0 |  1.20
Other   |            | 0.06546    |            |       |  0.21

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:      311068.0 ave      311068 max      311068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311068
Ave neighs/atom = 155.53400
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23503.0860339967

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0