# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
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 (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.006 seconds

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

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6294254851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6294254851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_849011491644_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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47175.629    47175.629    3664.9659    3664.9659 
    1000   -13827.921   -13827.921   -13993.569   -13993.569    320.45756    320.45756    48028.204    48028.204   -1241.1992   -1241.1992 
Loop time of 170.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.507 ns/day, 47.297 hours/ns, 5.873 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    | 169.31     | 169.31     | 169.31     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15916    | 0.15916    | 0.15916    |   0.0 |  0.09
Output  | 0.00026614 | 0.00026614 | 0.00026614 |   0.0 |  0.00
Modify  | 0.69742    | 0.69742    | 0.69742    |   0.0 |  0.41
Other   |            | 0.09804    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13827.921   -13827.921   -13993.569   -13993.569    320.45756    320.45756    48028.204    48028.204   -1241.1992   -1241.1992 
    2000   -13839.016   -13839.016   -14001.672   -14001.672    314.66873    314.66873    47992.242    47992.242   -1071.7594   -1071.7594 
Loop time of 187.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.007 hours/ns, 5.341 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    | 186.28     | 186.28     | 186.28     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1555     | 0.1555     | 0.1555     |   0.0 |  0.08
Output  | 0.00025973 | 0.00025973 | 0.00025973 |   0.0 |  0.00
Modify  | 0.68752    | 0.68752    | 0.68752    |   0.0 |  0.37
Other   |            | 0.0988     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      247906.0 ave      247906 max      247906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247906
Ave neighs/atom = 61.976500
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13839.016   -13839.016   -14001.672   -14001.672    314.66873    314.66873    47992.242    47992.242   -1071.7594   -1071.7594 
    3000   -13835.771   -13835.771   -14001.546   -14001.546    320.70365    320.70365    47954.874    47954.874     240.8539     240.8539 
Loop time of 186.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.719 hours/ns, 5.371 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    | 185.26     | 185.26     | 185.26     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15465    | 0.15465    | 0.15465    |   0.0 |  0.08
Output  | 0.00022035 | 0.00022035 | 0.00022035 |   0.0 |  0.00
Modify  | 0.67689    | 0.67689    | 0.67689    |   0.0 |  0.36
Other   |            | 0.09696    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      247990.0 ave      247990 max      247990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247990
Ave neighs/atom = 61.997500
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13835.771   -13835.771   -14001.546   -14001.546    320.70365    320.70365    47954.874    47954.874     240.8539     240.8539 
    4000   -13835.538   -13835.538   -13997.886   -13997.886    314.07445    314.07445    47999.191    47999.191    -776.2043    -776.2043 
Loop time of 186.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.742 hours/ns, 5.369 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    | 185.34     | 185.34     | 185.34     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15453    | 0.15453    | 0.15453    |   0.0 |  0.08
Output  | 0.00025615 | 0.00025615 | 0.00025615 |   0.0 |  0.00
Modify  | 0.67907    | 0.67907    | 0.67907    |   0.0 |  0.36
Other   |            | 0.09756    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5838.00 ave        5838 max        5838 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:      248412.0 ave      248412 max      248412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248412
Ave neighs/atom = 62.103000
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13835.538   -13835.538   -13997.886   -13997.886    314.07445    314.07445    47999.191    47999.191    -776.2043    -776.2043 
    5000   -13839.845   -13839.845   -13996.818   -13996.818    303.67417    303.67417    47969.938    47969.938    163.71592    163.71592 
Loop time of 188.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.294 hours/ns, 5.312 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    | 187.31     | 187.31     | 187.31     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15624    | 0.15624    | 0.15624    |   0.0 |  0.08
Output  | 0.00021903 | 0.00021903 | 0.00021903 |   0.0 |  0.00
Modify  | 0.69219    | 0.69219    | 0.69219    |   0.0 |  0.37
Other   |            | 0.09785    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5836.00 ave        5836 max        5836 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:      248230.0 ave      248230 max      248230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248230
Ave neighs/atom = 62.057500
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 = 312.886415651614, Press = -328.473806259246
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13839.845   -13839.845   -13996.818   -13996.818    303.67417    303.67417    47969.938    47969.938    163.71592    163.71592 
    6000   -13832.257   -13832.257   -13998.425   -13998.425    321.46282    321.46282    47949.822    47949.822    792.22354    792.22354 
Loop time of 188.906 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.474 hours/ns, 5.294 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    | 187.93     | 187.93     | 187.93     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15631    | 0.15631    | 0.15631    |   0.0 |  0.08
Output  | 0.00017486 | 0.00017486 | 0.00017486 |   0.0 |  0.00
Modify  | 0.71635    | 0.71635    | 0.71635    |   0.0 |  0.38
Other   |            | 0.09824    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      248290.0 ave      248290 max      248290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248290
Ave neighs/atom = 62.072500
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 = 312.488081428428, Press = -5.7766257581473
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13832.257   -13832.257   -13998.425   -13998.425    321.46282    321.46282    47949.822    47949.822    792.22354    792.22354 
    7000   -13839.916   -13839.916   -13998.644   -13998.644    307.07113    307.07113    47990.871    47990.871   -555.10449   -555.10449 
Loop time of 187.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.008 hours/ns, 5.341 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    | 186.26     | 186.26     | 186.26     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15423    | 0.15423    | 0.15423    |   0.0 |  0.08
Output  | 0.00018167 | 0.00018167 | 0.00018167 |   0.0 |  0.00
Modify  | 0.71202    | 0.71202    | 0.71202    |   0.0 |  0.38
Other   |            | 0.09822    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      248426.0 ave      248426 max      248426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248426
Ave neighs/atom = 62.106500
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 = 312.919461796295, Press = 6.33444536656809
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13839.916   -13839.916   -13998.644   -13998.644    307.07113    307.07113    47990.871    47990.871   -555.10449   -555.10449 
    8000   -13838.151   -13838.151   -13998.326   -13998.326    309.87024    309.87024    48025.588    48025.588   -1624.4258   -1624.4258 
Loop time of 184.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.280 hours/ns, 5.417 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    | 183.66     | 183.66     | 183.66     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15396    | 0.15396    | 0.15396    |   0.0 |  0.08
Output  | 0.00017761 | 0.00017761 | 0.00017761 |   0.0 |  0.00
Modify  | 0.69842    | 0.69842    | 0.69842    |   0.0 |  0.38
Other   |            | 0.09722    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      247932.0 ave      247932 max      247932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247932
Ave neighs/atom = 61.983000
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 = 313.081594662397, Press = -29.1114072403118
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13838.151   -13838.151   -13998.326   -13998.326    309.87024    309.87024    48025.588    48025.588   -1624.4258   -1624.4258 
    9000   -13831.937   -13831.937   -13994.099   -13994.099    313.71151    313.71151    47901.848    47901.848    2548.8756    2548.8756 
Loop time of 186.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.809 hours/ns, 5.362 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    | 185.55     | 185.55     | 185.55     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15597    | 0.15597    | 0.15597    |   0.0 |  0.08
Output  | 0.00017506 | 0.00017506 | 0.00017506 |   0.0 |  0.00
Modify  | 0.70601    | 0.70601    | 0.70601    |   0.0 |  0.38
Other   |            | 0.09708    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      247686.0 ave      247686 max      247686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247686
Ave neighs/atom = 61.921500
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 = 313.445855602889, Press = -2.21842328780131
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13831.937   -13831.937   -13994.099   -13994.099    313.71151    313.71151    47901.848    47901.848    2548.8756    2548.8756 
   10000   -13838.576   -13838.576   -13999.095   -13999.095    310.53421    310.53421    47969.812    47969.812   -35.987953   -35.987953 
Loop time of 185.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.652 hours/ns, 5.378 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    | 184.99     | 184.99     | 184.99     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15489    | 0.15489    | 0.15489    |   0.0 |  0.08
Output  | 0.0001746  | 0.0001746  | 0.0001746  |   0.0 |  0.00
Modify  | 0.70122    | 0.70122    | 0.70122    |   0.0 |  0.38
Other   |            | 0.09713    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      249326.0 ave      249326 max      249326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 249326
Ave neighs/atom = 62.331500
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 = 313.656547682028, Press = 1.43517446319014
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13838.576   -13838.576   -13999.095   -13999.095    310.53421    310.53421    47969.812    47969.812   -35.987953   -35.987953 
   11000   -13834.685   -13834.685   -13995.175   -13995.175    310.48051    310.48051    48005.272    48005.272   -661.75237   -661.75237 
Loop time of 187.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.081 hours/ns, 5.334 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    | 186.52     | 186.52     | 186.52     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15755    | 0.15755    | 0.15755    |   0.0 |  0.08
Output  | 0.00018076 | 0.00018076 | 0.00018076 |   0.0 |  0.00
Modify  | 0.71557    | 0.71557    | 0.71557    |   0.0 |  0.38
Other   |            | 0.09863    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      248324.0 ave      248324 max      248324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248324
Ave neighs/atom = 62.081000
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 = 313.703431682821, Press = -4.67222599746527
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.685   -13834.685   -13995.175   -13995.175    310.48051    310.48051    48005.272    48005.272   -661.75237   -661.75237 
   12000   -13835.925   -13835.925   -13997.009   -13997.009    311.62679    311.62679    47956.201    47956.201    525.33981    525.33981 
Loop time of 187.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.187 hours/ns, 5.323 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    | 186.91     | 186.91     | 186.91     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15621    | 0.15621    | 0.15621    |   0.0 |  0.08
Output  | 0.00023908 | 0.00023908 | 0.00023908 |   0.0 |  0.00
Modify  | 0.71207    | 0.71207    | 0.71207    |   0.0 |  0.38
Other   |            | 0.09843    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      247938.0 ave      247938 max      247938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247938
Ave neighs/atom = 61.984500
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 = 313.382052920836, Press = -4.99951185370751
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13835.925   -13835.925   -13997.009   -13997.009    311.62679    311.62679    47956.201    47956.201    525.33981    525.33981 
   13000   -13837.696   -13837.696   -13999.171   -13999.171    312.38542    312.38542    47966.797    47966.797    41.009453    41.009453 
Loop time of 186.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.743 hours/ns, 5.368 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    | 185.32     | 185.32     | 185.32     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15483    | 0.15483    | 0.15483    |   0.0 |  0.08
Output  | 0.00018041 | 0.00018041 | 0.00018041 |   0.0 |  0.00
Modify  | 0.7019     | 0.7019     | 0.7019     |   0.0 |  0.38
Other   |            | 0.0974     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      248436.0 ave      248436 max      248436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248436
Ave neighs/atom = 62.109000
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 = 313.374865031747, Press = 1.02276282022888
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13837.696   -13837.696   -13999.171   -13999.171    312.38542    312.38542    47966.797    47966.797    41.009453    41.009453 
   14000   -13835.752   -13835.752   -13995.594   -13995.594    309.22616    309.22616    48020.358    48020.358   -1005.4297   -1005.4297 
Loop time of 186.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.707 hours/ns, 5.372 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    | 185.19     | 185.19     | 185.19     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15569    | 0.15569    | 0.15569    |   0.0 |  0.08
Output  | 0.00017545 | 0.00017545 | 0.00017545 |   0.0 |  0.00
Modify  | 0.7037     | 0.7037     | 0.7037     |   0.0 |  0.38
Other   |            | 0.09753    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      248456.0 ave      248456 max      248456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248456
Ave neighs/atom = 62.114000
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 = 313.496247475949, Press = -4.30212622686786
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13835.752   -13835.752   -13995.594   -13995.594    309.22616    309.22616    48020.358    48020.358   -1005.4297   -1005.4297 
   15000   -13837.555   -13837.555   -13996.164   -13996.164    306.83961    306.83961    47911.094    47911.094    2041.2317    2041.2317 
Loop time of 186.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.689 hours/ns, 5.374 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    | 185.12     | 185.12     | 185.12     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15514    | 0.15514    | 0.15514    |   0.0 |  0.08
Output  | 0.00044972 | 0.00044972 | 0.00044972 |   0.0 |  0.00
Modify  | 0.70213    | 0.70213    | 0.70213    |   0.0 |  0.38
Other   |            | 0.09746    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      247750.0 ave      247750 max      247750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247750
Ave neighs/atom = 61.937500
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 = 313.56995732437, Press = -5.67082991603576
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13837.555   -13837.555   -13996.164   -13996.164    306.83961    306.83961    47911.094    47911.094    2041.2317    2041.2317 
   16000    -13834.94    -13834.94    -13996.85    -13996.85    313.22508    313.22508    47957.721    47957.721    686.14917    686.14917 
Loop time of 188.788 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.441 hours/ns, 5.297 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    | 187.81     | 187.81     | 187.81     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15708    | 0.15708    | 0.15708    |   0.0 |  0.08
Output  | 0.00017692 | 0.00017692 | 0.00017692 |   0.0 |  0.00
Modify  | 0.71879    | 0.71879    | 0.71879    |   0.0 |  0.38
Other   |            | 0.09823    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      249068.0 ave      249068 max      249068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 249068
Ave neighs/atom = 62.267000
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 = 313.496877340372, Press = 3.29327846822276
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13834.94    -13834.94    -13996.85    -13996.85    313.22508    313.22508    47957.721    47957.721    686.14917    686.14917 
   17000   -13838.053   -13838.053   -13998.485   -13998.485     310.3659     310.3659     47996.78     47996.78   -739.03391   -739.03391 
Loop time of 187.549 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.097 hours/ns, 5.332 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    | 186.59     | 186.59     | 186.59     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15572    | 0.15572    | 0.15572    |   0.0 |  0.08
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.70938    | 0.70938    | 0.70938    |   0.0 |  0.38
Other   |            | 0.09845    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      248388.0 ave      248388 max      248388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248388
Ave neighs/atom = 62.097000
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 = 313.445786147847, Press = -2.62990719923228
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13838.053   -13838.053   -13998.485   -13998.485     310.3659     310.3659     47996.78     47996.78   -739.03391   -739.03391 
   18000   -13836.691   -13836.691   -14000.889   -14000.889    317.65398    317.65398    47955.408    47955.408    245.43316    245.43316 
Loop time of 186.021 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.673 hours/ns, 5.376 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    | 185.07     | 185.07     | 185.07     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.08
Output  | 0.00022071 | 0.00022071 | 0.00022071 |   0.0 |  0.00
Modify  | 0.69908    | 0.69908    | 0.69908    |   0.0 |  0.38
Other   |            | 0.09734    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      247842.0 ave      247842 max      247842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247842
Ave neighs/atom = 61.960500
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 = 313.537866078376, Press = -2.37485292404674
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13836.691   -13836.691   -14000.889   -14000.889    317.65398    317.65398    47955.408    47955.408    245.43316    245.43316 
   19000   -13835.496   -13835.496   -13999.004   -13999.004    316.31743    316.31743    47972.156    47972.156   -19.857672   -19.857672 
Loop time of 185.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.547 hours/ns, 5.389 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    | 184.61     | 184.61     | 184.61     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15463    | 0.15463    | 0.15463    |   0.0 |  0.08
Output  | 0.00017664 | 0.00017664 | 0.00017664 |   0.0 |  0.00
Modify  | 0.70278    | 0.70278    | 0.70278    |   0.0 |  0.38
Other   |            | 0.09787    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      248386.0 ave      248386 max      248386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248386
Ave neighs/atom = 62.096500
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 = 313.583018136651, Press = 0.478833492072758
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13835.496   -13835.496   -13999.004   -13999.004    316.31743    316.31743    47972.156    47972.156   -19.857672   -19.857672 
   20000   -13835.307   -13835.307   -13998.321   -13998.321    315.36179    315.36179    48014.621    48014.621   -1172.5577   -1172.5577 
Loop time of 187.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.956 hours/ns, 5.346 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    | 186.08     | 186.08     | 186.08     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15463    | 0.15463    | 0.15463    |   0.0 |  0.08
Output  | 0.00022253 | 0.00022253 | 0.00022253 |   0.0 |  0.00
Modify  | 0.70803    | 0.70803    | 0.70803    |   0.0 |  0.38
Other   |            | 0.0972     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5833.00 ave        5833 max        5833 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:      248406.0 ave      248406 max      248406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248406
Ave neighs/atom = 62.101500
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 = 313.450167105453, Press = -2.65849669108358
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13835.307   -13835.307   -13998.321   -13998.321    315.36179    315.36179    48014.621    48014.621   -1172.5577   -1172.5577 
   21000   -13839.759   -13839.759   -13998.322   -13998.322    306.75057    306.75057    47911.844    47911.844    1729.3519    1729.3519 
Loop time of 186.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.816 hours/ns, 5.361 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    | 185.58     | 185.58     | 185.58     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15514    | 0.15514    | 0.15514    |   0.0 |  0.08
Output  | 0.00017766 | 0.00017766 | 0.00017766 |   0.0 |  0.00
Modify  | 0.7042     | 0.7042     | 0.7042     |   0.0 |  0.38
Other   |            | 0.09793    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      247850.0 ave      247850 max      247850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247850
Ave neighs/atom = 61.962500
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 = 313.432538173015, Press = -1.88049062863133
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13839.759   -13839.759   -13998.322   -13998.322    306.75057    306.75057    47911.844    47911.844    1729.3519    1729.3519 
   22000   -13833.865   -13833.865   -14000.926   -14000.926    323.19042    323.19042    47974.431    47974.431   -145.07399   -145.07399 
Loop time of 186.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.868 hours/ns, 5.355 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    | 185.76     | 185.76     | 185.76     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.08
Output  | 0.00017591 | 0.00017591 | 0.00017591 |   0.0 |  0.00
Modify  | 0.70925    | 0.70925    | 0.70925    |   0.0 |  0.38
Other   |            | 0.09841    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      249218.0 ave      249218 max      249218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 249218
Ave neighs/atom = 62.304500
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 = 313.314240973975, Press = 3.54797668097273
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13833.865   -13833.865   -14000.926   -14000.926    323.19042    323.19042    47974.431    47974.431   -145.07399   -145.07399 
   23000   -13837.576   -13837.576   -13998.586   -13998.586    311.48396    311.48396     48029.93     48029.93   -1657.7685   -1657.7685 
Loop time of 188.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.278 hours/ns, 5.313 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    | 187.23     | 187.23     | 187.23     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15658    | 0.15658    | 0.15658    |   0.0 |  0.08
Output  | 0.00017842 | 0.00017842 | 0.00017842 |   0.0 |  0.00
Modify  | 0.71713    | 0.71713    | 0.71713    |   0.0 |  0.38
Other   |            | 0.0985     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      247954.0 ave      247954 max      247954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247954
Ave neighs/atom = 61.988500
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 = 313.27635078746, Press = -1.84281844283362
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13837.576   -13837.576   -13998.586   -13998.586    311.48396    311.48396     48029.93     48029.93   -1657.7685   -1657.7685 
   24000    -13842.81    -13842.81   -14002.387   -14002.387    308.71224    308.71224    47913.384    47913.384    1193.1725    1193.1725 
Loop time of 186.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.871 hours/ns, 5.355 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    | 185.78     | 185.78     | 185.78     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15316    | 0.15316    | 0.15316    |   0.0 |  0.08
Output  | 0.00018599 | 0.00018599 | 0.00018599 |   0.0 |  0.00
Modify  | 0.70794    | 0.70794    | 0.70794    |   0.0 |  0.38
Other   |            | 0.09694    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5828.00 ave        5828 max        5828 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:      247562.0 ave      247562 max      247562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247562
Ave neighs/atom = 61.890500
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 = 313.264589549922, Press = -3.30532653942082
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13842.81    -13842.81   -14002.387   -14002.387    308.71224    308.71224    47913.384    47913.384    1193.1725    1193.1725 
   25000   -13835.792   -13835.792   -13996.613   -13996.613    311.11826    311.11826    47950.632    47950.632    645.73071    645.73071 
Loop time of 189.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.526 hours/ns, 5.288 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    | 188.12     | 188.12     | 188.12     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15593    | 0.15593    | 0.15593    |   0.0 |  0.08
Output  | 0.00017862 | 0.00017862 | 0.00017862 |   0.0 |  0.00
Modify  | 0.72206    | 0.72206    | 0.72206    |   0.0 |  0.38
Other   |            | 0.09922    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      248754.0 ave      248754 max      248754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248754
Ave neighs/atom = 62.188500
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 = 313.15967453573, Press = 0.908139866357676
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13835.792   -13835.792   -13996.613   -13996.613    311.11826    311.11826    47950.632    47950.632    645.73071    645.73071 
   26000   -13843.495   -13843.495    -14000.11    -14000.11    302.98188    302.98188    47993.887    47993.887   -938.84741   -938.84741 
Loop time of 186.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.774 hours/ns, 5.365 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    | 185.43     | 185.43     | 185.43     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15418    | 0.15418    | 0.15418    |   0.0 |  0.08
Output  | 0.00017242 | 0.00017242 | 0.00017242 |   0.0 |  0.00
Modify  | 0.70428    | 0.70428    | 0.70428    |   0.0 |  0.38
Other   |            | 0.09749    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      248648.0 ave      248648 max      248648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248648
Ave neighs/atom = 62.162000
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 = 313.088087198841, Press = -0.508717220179638
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13843.495   -13843.495    -14000.11    -14000.11    302.98188    302.98188    47993.887    47993.887   -938.84741   -938.84741 
   27000   -13837.407   -13837.407   -13998.954   -13998.954    312.52392    312.52392    47948.677    47948.677    554.07499    554.07499 
Loop time of 185.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.472 hours/ns, 5.397 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    | 184.35     | 184.35     | 184.35     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15256    | 0.15256    | 0.15256    |   0.0 |  0.08
Output  | 0.00017847 | 0.00017847 | 0.00017847 |   0.0 |  0.00
Modify  | 0.69979    | 0.69979    | 0.69979    |   0.0 |  0.38
Other   |            | 0.0981     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      247704.0 ave      247704 max      247704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247704
Ave neighs/atom = 61.926000
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 = 313.080021019327, Press = -2.74333894107759
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13837.407   -13837.407   -13998.954   -13998.954    312.52392    312.52392    47948.677    47948.677    554.07499    554.07499 
   28000   -13835.175   -13835.175   -14001.069   -14001.069    320.93362    320.93362    47971.322    47971.322   -197.04594   -197.04594 
Loop time of 188.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.311 hours/ns, 5.310 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    | 187.35     | 187.35     | 187.35     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15563    | 0.15563    | 0.15563    |   0.0 |  0.08
Output  | 0.00017523 | 0.00017523 | 0.00017523 |   0.0 |  0.00
Modify  | 0.7176     | 0.7176     | 0.7176     |   0.0 |  0.38
Other   |            | 0.09789    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      248708.0 ave      248708 max      248708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248708
Ave neighs/atom = 62.177000
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 = 313.117849545332, Press = -0.200687479992376
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13835.175   -13835.175   -14001.069   -14001.069    320.93362    320.93362    47971.322    47971.322   -197.04594   -197.04594 
   29000    -13833.54    -13833.54   -13999.174   -13999.174    320.42893    320.42893    48003.246    48003.246    -809.6789    -809.6789 
Loop time of 184.498 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.249 hours/ns, 5.420 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    | 183.55     | 183.55     | 183.55     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15314    | 0.15314    | 0.15314    |   0.0 |  0.08
Output  | 0.00017531 | 0.00017531 | 0.00017531 |   0.0 |  0.00
Modify  | 0.69419    | 0.69419    | 0.69419    |   0.0 |  0.38
Other   |            | 0.09773    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      248034.0 ave      248034 max      248034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248034
Ave neighs/atom = 62.008500
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 = 313.149918729731, Press = -0.776290935005046
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -13833.54    -13833.54   -13999.174   -13999.174    320.42893    320.42893    48003.246    48003.246    -809.6789    -809.6789 
   30000   -13841.814   -13841.814   -14004.314   -14004.314    314.36763    314.36763    47939.841    47939.841    237.45923    237.45923 
Loop time of 183.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.059 hours/ns, 5.440 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    | 182.87     | 182.87     | 182.87     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1527     | 0.1527     | 0.1527     |   0.0 |  0.08
Output  | 0.00024452 | 0.00024452 | 0.00024452 |   0.0 |  0.00
Modify  | 0.69038    | 0.69038    | 0.69038    |   0.0 |  0.38
Other   |            | 0.09672    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5838.00 ave        5838 max        5838 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:      247834.0 ave      247834 max      247834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247834
Ave neighs/atom = 61.958500
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 = 313.096673081864, Press = -1.1683569150815
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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13841.814   -13841.814   -14004.314   -14004.314    314.36763    314.36763    47939.841    47939.841    237.45923    237.45923 
   31000    -13834.76    -13834.76   -13997.834   -13997.834    315.47781    315.47781    47956.814    47956.814    544.66744    544.66744 
Loop time of 182.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.748 hours/ns, 5.474 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    | 181.76     | 181.76     | 181.76     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1511     | 0.1511     | 0.1511     |   0.0 |  0.08
Output  | 0.00017586 | 0.00017586 | 0.00017586 |   0.0 |  0.00
Modify  | 0.68253    | 0.68253    | 0.68253    |   0.0 |  0.37
Other   |            | 0.09608    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      248408.0 ave      248408 max      248408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 248408
Ave neighs/atom = 62.102000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47972.5979887951

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0