# 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 3.163879469037056*${_u_distance}
variable latticeconst_converted equal 3.163879469037056*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16387946903706
Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795
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 (31.638795 31.638795 31.638795)
  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 (31.638795 31.638795 31.638795)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_001
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31670.855213091    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.855213091/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.855213091/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.855213091/(1*1*${_u_distance})
variable      V0_metal equal 31670.855213091/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31670.855213091*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31670.855213091 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_500937681860_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17244.253   -17244.253       -17320       -17320       293.15       293.15    31670.855    31670.855    2554.5905    2554.5905 
    1000   -17166.536   -17166.536    -17243.67    -17243.67    298.51793    298.51793    31814.954    31814.954   -2786.6843   -2786.6843 
Loop time of 169.158 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.511 ns/day, 46.988 hours/ns, 5.912 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    | 168.64     | 168.64     | 168.64     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099036   | 0.099036   | 0.099036   |   0.0 |  0.06
Output  | 0.00019726 | 0.00019726 | 0.00019726 |   0.0 |  0.00
Modify  | 0.35628    | 0.35628    | 0.35628    |   0.0 |  0.21
Other   |            | 0.06082    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17166.536   -17166.536    -17243.67    -17243.67    298.51793    298.51793    31814.954    31814.954   -2786.6843   -2786.6843 
    2000   -17165.974   -17165.974   -17241.119   -17241.119    290.81821    290.81821    31744.114    31744.114    4286.8999    4286.8999 
Loop time of 168.656 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.512 ns/day, 46.849 hours/ns, 5.929 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    | 168.14     | 168.14     | 168.14     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099107   | 0.099107   | 0.099107   |   0.0 |  0.06
Output  | 0.00018594 | 0.00018594 | 0.00018594 |   0.0 |  0.00
Modify  | 0.35481    | 0.35481    | 0.35481    |   0.0 |  0.21
Other   |            | 0.06184    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127968.0 ave      127968 max      127968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127968
Ave neighs/atom = 63.984000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17165.974   -17165.974   -17241.119   -17241.119    290.81821    290.81821    31744.114    31744.114    4286.8999    4286.8999 
    3000   -17168.344   -17168.344   -17249.185   -17249.185    312.86429    312.86429    31802.815    31802.815    -2454.393    -2454.393 
Loop time of 175.27 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.686 hours/ns, 5.705 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    | 174.73     | 174.73     | 174.73     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10311    | 0.10311    | 0.10311    |   0.0 |  0.06
Output  | 0.0002324  | 0.0002324  | 0.0002324  |   0.0 |  0.00
Modify  | 0.37631    | 0.37631    | 0.37631    |   0.0 |  0.21
Other   |            | 0.06255    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17168.344   -17168.344   -17249.185   -17249.185    312.86429    312.86429    31802.815    31802.815    -2454.393    -2454.393 
    4000   -17166.618   -17166.618   -17237.316   -17237.316    273.61111    273.61111    31779.683    31779.683    1107.9354    1107.9354 
Loop time of 175.935 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.871 hours/ns, 5.684 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    | 175.38     | 175.38     | 175.38     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10386    | 0.10386    | 0.10386    |   0.0 |  0.06
Output  | 0.00024192 | 0.00024192 | 0.00024192 |   0.0 |  0.00
Modify  | 0.38619    | 0.38619    | 0.38619    |   0.0 |  0.22
Other   |            | 0.06355    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17166.618   -17166.618   -17237.316   -17237.316    273.61111    273.61111    31779.683    31779.683    1107.9354    1107.9354 
    5000   -17167.204   -17167.204   -17246.729   -17246.729    307.77053    307.77053    31783.498    31783.498   -20.941377   -20.941377 
Loop time of 176.903 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.488 ns/day, 49.140 hours/ns, 5.653 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    | 176.35     | 176.35     | 176.35     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1043     | 0.1043     | 0.1043     |   0.0 |  0.06
Output  | 0.0001554  | 0.0001554  | 0.0001554  |   0.0 |  0.00
Modify  | 0.38862    | 0.38862    | 0.38862    |   0.0 |  0.22
Other   |            | 0.06385    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127936.0 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968000
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 = 292.517255534732, Press = -84.7745202896098
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17167.204   -17167.204   -17246.729   -17246.729    307.77053    307.77053    31783.498    31783.498   -20.941377   -20.941377 
    6000   -17166.255   -17166.255   -17244.377   -17244.377    302.33782    302.33782     31824.01     31824.01   -3956.8077   -3956.8077 
Loop time of 174.774 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.548 hours/ns, 5.722 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.21     | 174.21     | 174.21     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10306    | 0.10306    | 0.10306    |   0.0 |  0.06
Output  | 0.0001941  | 0.0001941  | 0.0001941  |   0.0 |  0.00
Modify  | 0.39539    | 0.39539    | 0.39539    |   0.0 |  0.23
Other   |            | 0.06308    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 292.836170139529, Press = 29.2235775375794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17166.255   -17166.255   -17244.377   -17244.377    302.33782    302.33782     31824.01     31824.01   -3956.8077   -3956.8077 
    7000   -17168.766   -17168.766   -17239.802   -17239.802    274.91639    274.91639    31759.232    31759.232    2750.5421    2750.5421 
Loop time of 179.46 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.481 ns/day, 49.850 hours/ns, 5.572 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    | 178.87     | 178.87     | 178.87     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10571    | 0.10571    | 0.10571    |   0.0 |  0.06
Output  | 0.00015523 | 0.00015523 | 0.00015523 |   0.0 |  0.00
Modify  | 0.41656    | 0.41656    | 0.41656    |   0.0 |  0.23
Other   |            | 0.06445    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127944.0 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972000
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 = 292.229394868078, Press = 41.6123178582639
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17168.766   -17168.766   -17239.802   -17239.802    274.91639    274.91639    31759.232    31759.232    2750.5421    2750.5421 
    8000   -17166.439   -17166.439   -17247.665   -17247.665    314.35268    314.35268    31773.369    31773.369     808.5682     808.5682 
Loop time of 178.023 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.485 ns/day, 49.451 hours/ns, 5.617 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    | 177.44     | 177.44     | 177.44     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10495    | 0.10495    | 0.10495    |   0.0 |  0.06
Output  | 0.00015317 | 0.00015317 | 0.00015317 |   0.0 |  0.00
Modify  | 0.41074    | 0.41074    | 0.41074    |   0.0 |  0.23
Other   |            | 0.06413    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 292.873849464713, Press = -14.990176270826
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17166.439   -17166.439   -17247.665   -17247.665    314.35268    314.35268    31773.369    31773.369     808.5682     808.5682 
    9000   -17167.973   -17167.973   -17245.133   -17245.133    298.61998    298.61998     31817.37     31817.37   -3214.8939   -3214.8939 
Loop time of 174.18 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.383 hours/ns, 5.741 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    | 173.62     | 173.62     | 173.62     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10327    | 0.10327    | 0.10327    |   0.0 |  0.06
Output  | 0.00016897 | 0.00016897 | 0.00016897 |   0.0 |  0.00
Modify  | 0.39848    | 0.39848    | 0.39848    |   0.0 |  0.23
Other   |            | 0.06224    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127944.0 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972000
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 = 292.492328622536, Press = -1.04157897793978
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17167.973   -17167.973   -17245.133   -17245.133    298.61998    298.61998     31817.37     31817.37   -3214.8939   -3214.8939 
   10000   -17167.002   -17167.002   -17246.148   -17246.148    306.30574    306.30574    31773.421    31773.421    1079.2735    1079.2735 
Loop time of 175.539 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.761 hours/ns, 5.697 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    | 174.97     | 174.97     | 174.97     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10352    | 0.10352    | 0.10352    |   0.0 |  0.06
Output  | 0.00019276 | 0.00019276 | 0.00019276 |   0.0 |  0.00
Modify  | 0.39737    | 0.39737    | 0.39737    |   0.0 |  0.23
Other   |            | 0.06345    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
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 = 292.782602761099, Press = 27.0207646884912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17167.002   -17167.002   -17246.148   -17246.148    306.30574    306.30574    31773.421    31773.421    1079.2735    1079.2735 
   11000   -17166.844   -17166.844   -17241.545   -17241.545     289.1006     289.1006    31789.213    31789.213   -191.04892   -191.04892 
Loop time of 171.801 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.503 ns/day, 47.723 hours/ns, 5.821 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    | 171.25     | 171.25     | 171.25     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10104    | 0.10104    | 0.10104    |   0.0 |  0.06
Output  | 0.00019881 | 0.00019881 | 0.00019881 |   0.0 |  0.00
Modify  | 0.38956    | 0.38956    | 0.38956    |   0.0 |  0.23
Other   |            | 0.06175    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127962.0 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981000
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 = 292.595870959796, Press = -2.515711719426
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17166.844   -17166.844   -17241.545   -17241.545     289.1006     289.1006    31789.213    31789.213   -191.04892   -191.04892 
   12000   -17167.606   -17167.606    -17242.95    -17242.95    291.58753    291.58753    31773.638    31773.638    1054.4965    1054.4965 
Loop time of 175.561 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.767 hours/ns, 5.696 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    | 175        | 175        | 175        |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10313    | 0.10313    | 0.10313    |   0.0 |  0.06
Output  | 0.00015469 | 0.00015469 | 0.00015469 |   0.0 |  0.00
Modify  | 0.39902    | 0.39902    | 0.39902    |   0.0 |  0.23
Other   |            | 0.06306    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127946.0 ave      127946 max      127946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127946
Ave neighs/atom = 63.973000
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 = 292.981926311033, Press = 7.46403634052637
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17167.606   -17167.606    -17242.95    -17242.95    291.58753    291.58753    31773.638    31773.638    1054.4965    1054.4965 
   13000   -17164.187   -17164.187   -17243.273   -17243.273    306.07286    306.07286    31797.269    31797.269   -1087.1566   -1087.1566 
Loop time of 177.802 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.486 ns/day, 49.389 hours/ns, 5.624 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    | 177.23     | 177.23     | 177.23     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10362    | 0.10362    | 0.10362    |   0.0 |  0.06
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.40272    | 0.40272    | 0.40272    |   0.0 |  0.23
Other   |            | 0.06253    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127952.0 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976000
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 = 293.105268467713, Press = 10.0532041845272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17164.187   -17164.187   -17243.273   -17243.273    306.07286    306.07286    31797.269    31797.269   -1087.1566   -1087.1566 
   14000   -17170.506   -17170.506   -17245.351   -17245.351     289.6547     289.6547    31790.811    31790.811   -954.87307   -954.87307 
Loop time of 180.034 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.480 ns/day, 50.010 hours/ns, 5.554 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    | 179.45     | 179.45     | 179.45     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10624    | 0.10624    | 0.10624    |   0.0 |  0.06
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.41738    | 0.41738    | 0.41738    |   0.0 |  0.23
Other   |            | 0.06438    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127906.0 ave      127906 max      127906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127906
Ave neighs/atom = 63.953000
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 = 293.033655568907, Press = -1.90641548279271
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17170.506   -17170.506   -17245.351   -17245.351     289.6547     289.6547    31790.811    31790.811   -954.87307   -954.87307 
   15000   -17167.982   -17167.982   -17244.577   -17244.577    296.42877    296.42877    31814.328    31814.328    -2954.267    -2954.267 
Loop time of 173.664 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.240 hours/ns, 5.758 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    | 173.1      | 173.1      | 173.1      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.06
Output  | 0.00038184 | 0.00038184 | 0.00038184 |   0.0 |  0.00
Modify  | 0.39702    | 0.39702    | 0.39702    |   0.0 |  0.23
Other   |            | 0.06299    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127938.0 ave      127938 max      127938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127938
Ave neighs/atom = 63.969000
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 = 293.077613925647, Press = 13.4418870050092
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17167.982   -17167.982   -17244.577   -17244.577    296.42877    296.42877    31814.328    31814.328    -2954.267    -2954.267 
   16000   -17164.051   -17164.051   -17243.623   -17243.623    307.95119    307.95119    31752.224    31752.224    3371.1924    3371.1924 
Loop time of 176.235 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.490 ns/day, 48.954 hours/ns, 5.674 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    | 175.66     | 175.66     | 175.66     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10492    | 0.10492    | 0.10492    |   0.0 |  0.06
Output  | 0.00015379 | 0.00015379 | 0.00015379 |   0.0 |  0.00
Modify  | 0.40221    | 0.40221    | 0.40221    |   0.0 |  0.23
Other   |            | 0.06311    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127926.0 ave      127926 max      127926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127926
Ave neighs/atom = 63.963000
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 = 293.186218775442, Press = 7.29251758769309
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17164.051   -17164.051   -17243.623   -17243.623    307.95119    307.95119    31752.224    31752.224    3371.1924    3371.1924 
   17000   -17164.743   -17164.743   -17244.427   -17244.427    308.38652    308.38652    31772.582    31772.582    1203.8416    1203.8416 
Loop time of 171.786 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.503 ns/day, 47.718 hours/ns, 5.821 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    | 171.24     | 171.24     | 171.24     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10187    | 0.10187    | 0.10187    |   0.0 |  0.06
Output  | 0.00015343 | 0.00015343 | 0.00015343 |   0.0 |  0.00
Modify  | 0.3862     | 0.3862     | 0.3862     |   0.0 |  0.22
Other   |            | 0.06221    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127956.0 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978000
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 = 293.320353243849, Press = 1.67813970949964
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17164.743   -17164.743   -17244.427   -17244.427    308.38652    308.38652    31772.582    31772.582    1203.8416    1203.8416 
   18000   -17166.741   -17166.741   -17245.234   -17245.234    303.77574    303.77574    31809.023    31809.023   -2434.9112   -2434.9112 
Loop time of 175.928 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.491 ns/day, 48.869 hours/ns, 5.684 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    | 175.36     | 175.36     | 175.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10389    | 0.10389    | 0.10389    |   0.0 |  0.06
Output  | 0.00020177 | 0.00020177 | 0.00020177 |   0.0 |  0.00
Modify  | 0.40159    | 0.40159    | 0.40159    |   0.0 |  0.23
Other   |            | 0.06358    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 293.335460536108, Press = 4.64596080725929
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17166.741   -17166.741   -17245.234   -17245.234    303.77574    303.77574    31809.023    31809.023   -2434.9112   -2434.9112 
   19000   -17165.612   -17165.612   -17240.889   -17240.889    291.32876    291.32876     31773.31     31773.31     1320.281     1320.281 
Loop time of 174.283 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.412 hours/ns, 5.738 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    | 173.72     | 173.72     | 173.72     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10228    | 0.10228    | 0.10228    |   0.0 |  0.06
Output  | 0.00015766 | 0.00015766 | 0.00015766 |   0.0 |  0.00
Modify  | 0.39824    | 0.39824    | 0.39824    |   0.0 |  0.23
Other   |            | 0.06288    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127952.0 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976000
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 = 293.452059001225, Press = 7.10338179328414
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17165.612   -17165.612   -17240.889   -17240.889    291.32876    291.32876     31773.31     31773.31     1320.281     1320.281 
   20000   -17165.593   -17165.593   -17243.195   -17243.195    300.32867    300.32867    31786.721    31786.721   -86.618902   -86.618902 
Loop time of 169.169 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.511 ns/day, 46.991 hours/ns, 5.911 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    | 168.62     | 168.62     | 168.62     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1014     | 0.1014     | 0.1014     |   0.0 |  0.06
Output  | 0.00015287 | 0.00015287 | 0.00015287 |   0.0 |  0.00
Modify  | 0.3816     | 0.3816     | 0.3816     |   0.0 |  0.23
Other   |            | 0.06144    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127936.0 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968000
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 = 293.324344866208, Press = -1.72664305513026
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17165.593   -17165.593   -17243.195   -17243.195    300.32867    300.32867    31786.721    31786.721   -86.618902   -86.618902 
   21000   -17168.507   -17168.507   -17242.885   -17242.885     287.8506     287.8506     31776.84     31776.84    815.80383    815.80383 
Loop time of 176.22 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.490 ns/day, 48.950 hours/ns, 5.675 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    | 175.65     | 175.65     | 175.65     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10375    | 0.10375    | 0.10375    |   0.0 |  0.06
Output  | 0.00015461 | 0.00015461 | 0.00015461 |   0.0 |  0.00
Modify  | 0.40401    | 0.40401    | 0.40401    |   0.0 |  0.23
Other   |            | 0.06323    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127924.0 ave      127924 max      127924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127924
Ave neighs/atom = 63.962000
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 = 293.259523075074, Press = 6.21724522082894
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17168.507   -17168.507   -17242.885   -17242.885     287.8506     287.8506     31776.84     31776.84    815.80383    815.80383 
   22000   -17166.114   -17166.114       -17240       -17240    285.94551    285.94551    31779.372    31779.372    940.04403    940.04403 
Loop time of 168.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.514 ns/day, 46.686 hours/ns, 5.950 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    | 167.53     | 167.53     | 167.53     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10041    | 0.10041    | 0.10041    |   0.0 |  0.06
Output  | 0.00015515 | 0.00015515 | 0.00015515 |   0.0 |  0.00
Modify  | 0.3765     | 0.3765     | 0.3765     |   0.0 |  0.22
Other   |            | 0.06246    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
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 = 293.17091910172, Press = 2.42130323102141
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17166.114   -17166.114       -17240       -17240    285.94551    285.94551    31779.372    31779.372    940.04403    940.04403 
   23000   -17170.794   -17170.794   -17245.805   -17245.805    290.30006    290.30006    31794.752    31794.752   -1250.7194   -1250.7194 
Loop time of 176.404 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.490 ns/day, 49.001 hours/ns, 5.669 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    | 175.84     | 175.84     | 175.84     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10403    | 0.10403    | 0.10403    |   0.0 |  0.06
Output  | 0.00015603 | 0.00015603 | 0.00015603 |   0.0 |  0.00
Modify  | 0.40081    | 0.40081    | 0.40081    |   0.0 |  0.23
Other   |            | 0.06328    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127962.0 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981000
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 = 293.027392218122, Press = 3.21382469287994
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17170.794   -17170.794   -17245.805   -17245.805    290.30006    290.30006    31794.752    31794.752   -1250.7194   -1250.7194 
   24000   -17165.791   -17165.791   -17241.953   -17241.953    294.75615    294.75615    31767.036    31767.036      1867.22      1867.22 
Loop time of 170.491 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.507 ns/day, 47.359 hours/ns, 5.865 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    | 169.95     | 169.95     | 169.95     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10036    | 0.10036    | 0.10036    |   0.0 |  0.06
Output  | 0.00015329 | 0.00015329 | 0.00015329 |   0.0 |  0.00
Modify  | 0.38113    | 0.38113    | 0.38113    |   0.0 |  0.22
Other   |            | 0.06123    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 292.967200927385, Press = 3.28972351284181
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17165.791   -17165.791   -17241.953   -17241.953    294.75615    294.75615    31767.036    31767.036      1867.22      1867.22 
   25000   -17170.194   -17170.194   -17243.607   -17243.607    284.11368    284.11368      31817.6      31817.6   -3290.6564   -3290.6564 
Loop time of 170.008 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.508 ns/day, 47.224 hours/ns, 5.882 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    | 169.46     | 169.46     | 169.46     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.06
Output  | 0.00015349 | 0.00015349 | 0.00015349 |   0.0 |  0.00
Modify  | 0.38366    | 0.38366    | 0.38366    |   0.0 |  0.23
Other   |            | 0.0616     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127956.0 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978000
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 = 292.944331812159, Press = 3.2314485190491
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17170.194   -17170.194   -17243.607   -17243.607    284.11368    284.11368      31817.6      31817.6   -3290.6564   -3290.6564 
   26000    -17165.61    -17165.61   -17249.983   -17249.983    326.53324    326.53324    31743.225    31743.225    3657.6586    3657.6586 
Loop time of 176.949 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.488 ns/day, 49.152 hours/ns, 5.651 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    | 176.38     | 176.38     | 176.38     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10392    | 0.10392    | 0.10392    |   0.0 |  0.06
Output  | 0.00015346 | 0.00015346 | 0.00015346 |   0.0 |  0.00
Modify  | 0.40594    | 0.40594    | 0.40594    |   0.0 |  0.23
Other   |            | 0.06355    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127936.0 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968000
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 = 292.874937719526, Press = 1.44938407836819
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17165.61    -17165.61   -17249.983   -17249.983    326.53324    326.53324    31743.225    31743.225    3657.6586    3657.6586 
   27000   -17163.943   -17163.943   -17240.542   -17240.542    296.44448    296.44448    31820.056    31820.056   -3034.3362   -3034.3362 
Loop time of 177.832 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.486 ns/day, 49.398 hours/ns, 5.623 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    | 177.25     | 177.25     | 177.25     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10922    | 0.10922    | 0.10922    |   0.0 |  0.06
Output  | 0.00015441 | 0.00015441 | 0.00015441 |   0.0 |  0.00
Modify  | 0.40493    | 0.40493    | 0.40493    |   0.0 |  0.23
Other   |            | 0.06296    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
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 = 292.926616297643, Press = 2.27181145924696
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17163.943   -17163.943   -17240.542   -17240.542    296.44448    296.44448    31820.056    31820.056   -3034.3362   -3034.3362 
   28000   -17166.988   -17166.988   -17243.093   -17243.093     294.5331     294.5331    31768.851    31768.851    1572.8009    1572.8009 
Loop time of 175.035 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.621 hours/ns, 5.713 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.47     | 174.47     | 174.47     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1033     | 0.1033     | 0.1033     |   0.0 |  0.06
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.39888    | 0.39888    | 0.39888    |   0.0 |  0.23
Other   |            | 0.06278    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4115.00 ave        4115 max        4115 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:      127944.0 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972000
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 = 292.917830803997, Press = 4.46602640240733
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17166.988   -17166.988   -17243.093   -17243.093     294.5331     294.5331    31768.851    31768.851    1572.8009    1572.8009 
   29000   -17163.964   -17163.964   -17241.527   -17241.527    300.17461    300.17461    31809.431    31809.431   -2330.4881   -2330.4881 
Loop time of 177.598 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.486 ns/day, 49.333 hours/ns, 5.631 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    | 177.02     | 177.02     | 177.02     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10529    | 0.10529    | 0.10529    |   0.0 |  0.06
Output  | 0.00019775 | 0.00019775 | 0.00019775 |   0.0 |  0.00
Modify  | 0.40783    | 0.40783    | 0.40783    |   0.0 |  0.23
Other   |            | 0.06415    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 292.952215382208, Press = 0.802971503190448
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17163.964   -17163.964   -17241.527   -17241.527    300.17461    300.17461    31809.431    31809.431   -2330.4881   -2330.4881 
   30000   -17167.798   -17167.798    -17240.26    -17240.26    280.43695    280.43695    31771.454    31771.454    1615.5494    1615.5494 
Loop time of 173.176 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.499 ns/day, 48.104 hours/ns, 5.774 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.62     | 172.62     | 172.62     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10251    | 0.10251    | 0.10251    |   0.0 |  0.06
Output  | 0.0001559  | 0.0001559  | 0.0001559  |   0.0 |  0.00
Modify  | 0.39516    | 0.39516    | 0.39516    |   0.0 |  0.23
Other   |            | 0.0625     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
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 = 293.052136107673, Press = 3.22946795053059
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17167.798   -17167.798    -17240.26    -17240.26    280.43695    280.43695    31771.454    31771.454    1615.5494    1615.5494 
   31000   -17162.924   -17162.924   -17238.466   -17238.466    292.35392    292.35392    31818.786    31818.786    -2832.886    -2832.886 
Loop time of 174.921 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.589 hours/ns, 5.717 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    | 174.35     | 174.35     | 174.35     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10284    | 0.10284    | 0.10284    |   0.0 |  0.06
Output  | 0.00019562 | 0.00019562 | 0.00019562 |   0.0 |  0.00
Modify  | 0.40094    | 0.40094    | 0.40094    |   0.0 |  0.23
Other   |            | 0.06343    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127918.0 ave      127918 max      127918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127918
Ave neighs/atom = 63.959000
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 = 293.101866455377, Press = 1.39958785842101
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17162.924   -17162.924   -17238.466   -17238.466    292.35392    292.35392    31818.786    31818.786    -2832.886    -2832.886 
   32000   -17168.993   -17168.993    -17245.03    -17245.03    294.27393    294.27393    31780.761    31780.761    287.15215    287.15215 
Loop time of 169.58 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.509 ns/day, 47.106 hours/ns, 5.897 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    | 169.04     | 169.04     | 169.04     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099925   | 0.099925   | 0.099925   |   0.0 |  0.06
Output  | 0.00021364 | 0.00021364 | 0.00021364 |   0.0 |  0.00
Modify  | 0.37493    | 0.37493    | 0.37493    |   0.0 |  0.22
Other   |            | 0.06119    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127924.0 ave      127924 max      127924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127924
Ave neighs/atom = 63.962000
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 = 293.166891669837, Press = 2.80056055967786
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17168.993   -17168.993    -17245.03    -17245.03    294.27393    294.27393    31780.761    31780.761    287.15215    287.15215 
   33000   -17167.284   -17167.284   -17239.627   -17239.627    279.97448    279.97448    31774.877    31774.877    1254.3907    1254.3907 
Loop time of 172.522 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.923 hours/ns, 5.796 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    | 171.97     | 171.97     | 171.97     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10137    | 0.10137    | 0.10137    |   0.0 |  0.06
Output  | 0.00020789 | 0.00020789 | 0.00020789 |   0.0 |  0.00
Modify  | 0.38678    | 0.38678    | 0.38678    |   0.0 |  0.22
Other   |            | 0.0619     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
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 = 293.128362346213, Press = 2.7444943950071
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17167.284   -17167.284   -17239.627   -17239.627    279.97448    279.97448    31774.877    31774.877    1254.3907    1254.3907 
   34000   -17168.415   -17168.415   -17244.188   -17244.188    293.25139    293.25139    31797.962    31797.962   -1310.9724   -1310.9724 
Loop time of 169.96 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.508 ns/day, 47.211 hours/ns, 5.884 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    | 169.42     | 169.42     | 169.42     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099987   | 0.099987   | 0.099987   |   0.0 |  0.06
Output  | 0.00015551 | 0.00015551 | 0.00015551 |   0.0 |  0.00
Modify  | 0.38216    | 0.38216    | 0.38216    |   0.0 |  0.22
Other   |            | 0.06165    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127920.0 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.960000
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 = 293.032780840374, Press = 1.58259306208768
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17168.415   -17168.415   -17244.188   -17244.188    293.25139    293.25139    31797.962    31797.962   -1310.9724   -1310.9724 
   35000   -17167.029   -17167.029    -17245.08    -17245.08    302.06721    302.06721    31766.637    31766.637     1676.576     1676.576 
Loop time of 163.059 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.530 ns/day, 45.294 hours/ns, 6.133 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    | 162.54     | 162.54     | 162.54     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096622   | 0.096622   | 0.096622   |   0.0 |  0.06
Output  | 0.00015423 | 0.00015423 | 0.00015423 |   0.0 |  0.00
Modify  | 0.35639    | 0.35639    | 0.35639    |   0.0 |  0.22
Other   |            | 0.06087    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      127952.0 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976000
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
31785.3053179366

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0