# 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 4.068500626087188*${_u_distance}
variable latticeconst_converted equal 4.068500626087188*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06850062608719
Lattice spacing in x,y,z = 4.0685006 4.0685006 4.0685006
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 (40.685006 40.685006 40.685006)
  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 (40.685006 40.685006 40.685006)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_NormanStarikovStegailov_2012_Au__MO_592431957881_000
pair_coeff * * Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67344.6595094155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*1*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67344.6595094155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67344.6595094155 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_592431957881_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17066.595   -17066.595   -17197.451   -17197.451       253.15       253.15     67344.66     67344.66     2075.475     2075.475 
    1000   -16915.516   -16915.516   -17051.932   -17051.932    263.90696    263.90696    68079.179    68079.179    58.505863    58.505863 
Loop time of 37.0404 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.333 ns/day, 10.289 hours/ns, 26.998 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    | 36.088     | 36.088     | 36.088     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14834    | 0.14834    | 0.14834    |   0.0 |  0.40
Output  | 0.00022671 | 0.00022671 | 0.00022671 |   0.0 |  0.00
Modify  | 0.70154    | 0.70154    | 0.70154    |   0.0 |  1.89
Other   |            | 0.1025     |            |       |  0.28

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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16915.516   -16915.516   -17051.932   -17051.932    263.90696    263.90696    68079.179    68079.179    58.505863    58.505863 
    2000   -16932.952   -16932.952   -17058.446   -17058.446    242.77574    242.77574    68012.708    68012.708    812.33062    812.33062 
Loop time of 39.1358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.208 ns/day, 10.871 hours/ns, 25.552 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.223     | 38.223     | 38.223     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14295    | 0.14295    | 0.14295    |   0.0 |  0.37
Output  | 0.00021404 | 0.00021404 | 0.00021404 |   0.0 |  0.00
Modify  | 0.66922    | 0.66922    | 0.66922    |   0.0 |  1.71
Other   |            | 0.1004     |            |       |  0.26

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:      413174.0 ave      413174 max      413174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413174
Ave neighs/atom = 103.29350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16932.952   -16932.952   -17058.446   -17058.446    242.77574    242.77574    68012.708    68012.708    812.33062    812.33062 
    3000   -16926.037   -16926.037   -17061.169   -17061.169    261.42209    261.42209    68050.731    68050.731   -421.29885   -421.29885 
Loop time of 40.5252 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.132 ns/day, 11.257 hours/ns, 24.676 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    | 39.565     | 39.565     | 39.565     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14985    | 0.14985    | 0.14985    |   0.0 |  0.37
Output  | 0.00021711 | 0.00021711 | 0.00021711 |   0.0 |  0.00
Modify  | 0.7085     | 0.7085     | 0.7085     |   0.0 |  1.75
Other   |            | 0.1017     |            |       |  0.25

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:      413852.0 ave      413852 max      413852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413852
Ave neighs/atom = 103.46300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16926.037   -16926.037   -17061.169   -17061.169    261.42209    261.42209    68050.731    68050.731   -421.29885   -421.29885 
    4000   -16924.095   -16924.095   -17059.248   -17059.248    261.46286    261.46286    68032.526    68032.526    269.10422    269.10422 
Loop time of 41.0588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.405 hours/ns, 24.355 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    | 40.084     | 40.084     | 40.084     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15331    | 0.15331    | 0.15331    |   0.0 |  0.37
Output  | 0.00021534 | 0.00021534 | 0.00021534 |   0.0 |  0.00
Modify  | 0.72312    | 0.72312    | 0.72312    |   0.0 |  1.76
Other   |            | 0.09782    |            |       |  0.24

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:      412242.0 ave      412242 max      412242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412242
Ave neighs/atom = 103.06050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16924.095   -16924.095   -17059.248   -17059.248    261.46286    261.46286    68032.526    68032.526    269.10422    269.10422 
    5000   -16929.014   -16929.014   -17059.193   -17059.193    251.83923    251.83923    68059.823    68059.823   -520.94287   -520.94287 
Loop time of 38.5732 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.240 ns/day, 10.715 hours/ns, 25.925 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.693     | 37.693     | 37.693     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14267    | 0.14267    | 0.14267    |   0.0 |  0.37
Output  | 0.00018023 | 0.00018023 | 0.00018023 |   0.0 |  0.00
Modify  | 0.6436     | 0.6436     | 0.6436     |   0.0 |  1.67
Other   |            | 0.09419    |            |       |  0.24

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:      413314.0 ave      413314 max      413314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413314
Ave neighs/atom = 103.32850
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 = 253.740201570462, Press = 6.34288693038997
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16929.014   -16929.014   -17059.193   -17059.193    251.83923    251.83923    68059.823    68059.823   -520.94287   -520.94287 
    6000   -16925.419   -16925.419   -17055.709   -17055.709    252.05369    252.05369    68068.443    68068.443   -231.38725   -231.38725 
Loop time of 42.9081 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.014 ns/day, 11.919 hours/ns, 23.306 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.839     | 41.839     | 41.839     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16349    | 0.16349    | 0.16349    |   0.0 |  0.38
Output  | 0.00025256 | 0.00025256 | 0.00025256 |   0.0 |  0.00
Modify  | 0.80394    | 0.80394    | 0.80394    |   0.0 |  1.87
Other   |            | 0.1009     |            |       |  0.24

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:      412522.0 ave      412522 max      412522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412522
Ave neighs/atom = 103.13050
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 = 253.01420676163, Press = -1.7687145247972
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16925.419   -16925.419   -17055.709   -17055.709    252.05369    252.05369    68068.443    68068.443   -231.38725   -231.38725 
    7000   -16930.292   -16930.292   -17059.408   -17059.408     249.7831     249.7831    68038.533    68038.533   -57.611918   -57.611918 
Loop time of 39.4676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.189 ns/day, 10.963 hours/ns, 25.337 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    | 38.538     | 38.538     | 38.538     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14863    | 0.14863    | 0.14863    |   0.0 |  0.38
Output  | 0.00022678 | 0.00022678 | 0.00022678 |   0.0 |  0.00
Modify  | 0.68649    | 0.68649    | 0.68649    |   0.0 |  1.74
Other   |            | 0.09378    |            |       |  0.24

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:      412342.0 ave      412342 max      412342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412342
Ave neighs/atom = 103.08550
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 = 253.058243278158, Press = 11.8870329351466
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16930.292   -16930.292   -17059.408   -17059.408     249.7831     249.7831    68038.533    68038.533   -57.611918   -57.611918 
    8000   -16924.705   -16924.705   -17058.412   -17058.412    258.66514    258.66514    68022.352    68022.352    713.41033    713.41033 
Loop time of 39.4078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.192 ns/day, 10.947 hours/ns, 25.376 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.48      | 38.48      | 38.48      |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14872    | 0.14872    | 0.14872    |   0.0 |  0.38
Output  | 0.00017975 | 0.00017975 | 0.00017975 |   0.0 |  0.00
Modify  | 0.68554    | 0.68554    | 0.68554    |   0.0 |  1.74
Other   |            | 0.09326    |            |       |  0.24

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:      413004.0 ave      413004 max      413004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413004
Ave neighs/atom = 103.25100
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 = 253.183938873694, Press = -10.5158645185222
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16924.705   -16924.705   -17058.412   -17058.412    258.66514    258.66514    68022.352    68022.352    713.41033    713.41033 
    9000   -16930.541   -16930.541   -17061.636   -17061.636    253.61082    253.61082    67999.625    67999.625    815.68033    815.68033 
Loop time of 43.8036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.972 ns/day, 12.168 hours/ns, 22.829 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.681     | 42.681     | 42.681     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16777    | 0.16777    | 0.16777    |   0.0 |  0.38
Output  | 0.00017679 | 0.00017679 | 0.00017679 |   0.0 |  0.00
Modify  | 0.84762    | 0.84762    | 0.84762    |   0.0 |  1.94
Other   |            | 0.1067     |            |       |  0.24

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:      413558.0 ave      413558 max      413558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413558
Ave neighs/atom = 103.38950
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 = 252.98901610554, Press = 6.91599394113326
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16930.541   -16930.541   -17061.636   -17061.636    253.61082    253.61082    67999.625    67999.625    815.68033    815.68033 
   10000   -16926.523   -16926.523   -17056.064   -17056.064    250.60639    250.60639    68060.355    68060.355     -130.403     -130.403 
Loop time of 43.8198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.972 ns/day, 12.172 hours/ns, 22.821 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    | 42.701     | 42.701     | 42.701     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16546    | 0.16546    | 0.16546    |   0.0 |  0.38
Output  | 0.00027158 | 0.00027158 | 0.00027158 |   0.0 |  0.00
Modify  | 0.84707    | 0.84707    | 0.84707    |   0.0 |  1.93
Other   |            | 0.1064     |            |       |  0.24

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:      414176.0 ave      414176 max      414176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414176
Ave neighs/atom = 103.54400
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 = 252.729707751455, Press = 0.139724933366986
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16926.523   -16926.523   -17056.064   -17056.064    250.60639    250.60639    68060.355    68060.355     -130.403     -130.403 
   11000   -16927.304   -16927.304   -17059.173   -17059.173    255.10963    255.10963    68056.826    68056.826   -413.37853   -413.37853 
Loop time of 43.8432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.179 hours/ns, 22.809 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.732     | 42.732     | 42.732     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16937    | 0.16937    | 0.16937    |   0.0 |  0.39
Output  | 0.00028533 | 0.00028533 | 0.00028533 |   0.0 |  0.00
Modify  | 0.83841    | 0.83841    | 0.83841    |   0.0 |  1.91
Other   |            | 0.1034     |            |       |  0.24

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:      412994.0 ave      412994 max      412994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412994
Ave neighs/atom = 103.24850
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 = 252.876829162471, Press = 3.12917803183547
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16927.304   -16927.304   -17059.173   -17059.173    255.10963    255.10963    68056.826    68056.826   -413.37853   -413.37853 
   12000   -16928.167   -16928.167   -17057.875   -17057.875    250.92968    250.92968     68003.53     68003.53    1243.8472    1243.8472 
Loop time of 43.8762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.969 ns/day, 12.188 hours/ns, 22.791 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.764     | 42.764     | 42.764     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16748    | 0.16748    | 0.16748    |   0.0 |  0.38
Output  | 0.00018338 | 0.00018338 | 0.00018338 |   0.0 |  0.00
Modify  | 0.8408     | 0.8408     | 0.8408     |   0.0 |  1.92
Other   |            | 0.1039     |            |       |  0.24

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:      412626.0 ave      412626 max      412626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412626
Ave neighs/atom = 103.15650
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 = 252.91022035524, Press = -2.17523390132672
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16928.167   -16928.167   -17057.875   -17057.875    250.92968    250.92968     68003.53     68003.53    1243.8472    1243.8472 
   13000   -16925.757   -16925.757   -17055.223   -17055.223    250.46022    250.46022    68078.034    68078.034   -510.38321   -510.38321 
Loop time of 43.9161 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.199 hours/ns, 22.771 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.805     | 42.805     | 42.805     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16689    | 0.16689    | 0.16689    |   0.0 |  0.38
Output  | 0.00018456 | 0.00018456 | 0.00018456 |   0.0 |  0.00
Modify  | 0.83912    | 0.83912    | 0.83912    |   0.0 |  1.91
Other   |            | 0.1045     |            |       |  0.24

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:      414404.0 ave      414404 max      414404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414404
Ave neighs/atom = 103.60100
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 = 252.908683007149, Press = 5.88454694998188
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16925.757   -16925.757   -17055.223   -17055.223    250.46022    250.46022    68078.034    68078.034   -510.38321   -510.38321 
   14000   -16928.446   -16928.446   -17059.431   -17059.431    253.39895    253.39895    68046.556    68046.556   -117.90049   -117.90049 
Loop time of 43.8377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.177 hours/ns, 22.811 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.73      | 42.73      | 42.73      |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16656    | 0.16656    | 0.16656    |   0.0 |  0.38
Output  | 0.00018    | 0.00018    | 0.00018    |   0.0 |  0.00
Modify  | 0.83632    | 0.83632    | 0.83632    |   0.0 |  1.91
Other   |            | 0.1043     |            |       |  0.24

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:      412572.0 ave      412572 max      412572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412572
Ave neighs/atom = 103.14300
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 = 252.80756961887, Press = 0.0384404183493712
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16928.446   -16928.446   -17059.431   -17059.431    253.39895    253.39895    68046.556    68046.556   -117.90049   -117.90049 
   15000   -16926.991   -16926.991   -17058.274   -17058.274    253.97556    253.97556    68036.327    68036.327     288.1433     288.1433 
Loop time of 43.6511 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.979 ns/day, 12.125 hours/ns, 22.909 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    | 42.548     | 42.548     | 42.548     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16551    | 0.16551    | 0.16551    |   0.0 |  0.38
Output  | 0.00055795 | 0.00055795 | 0.00055795 |   0.0 |  0.00
Modify  | 0.83372    | 0.83372    | 0.83372    |   0.0 |  1.91
Other   |            | 0.1035     |            |       |  0.24

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:      413166.0 ave      413166 max      413166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413166
Ave neighs/atom = 103.29150
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 = 252.773850045013, Press = 0.375042304193724
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16926.991   -16926.991   -17058.274   -17058.274    253.97556    253.97556    68036.327    68036.327     288.1433     288.1433 
   16000   -16926.857   -16926.857   -17059.871   -17059.871    257.32541    257.32541    68004.081    68004.081    942.77401    942.77401 
Loop time of 43.7123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.142 hours/ns, 22.877 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.585     | 42.585     | 42.585     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16741    | 0.16741    | 0.16741    |   0.0 |  0.38
Output  | 0.0001796  | 0.0001796  | 0.0001796  |   0.0 |  0.00
Modify  | 0.85346    | 0.85346    | 0.85346    |   0.0 |  1.95
Other   |            | 0.1064     |            |       |  0.24

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:      413766.0 ave      413766 max      413766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413766
Ave neighs/atom = 103.44150
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 = 252.844826182229, Press = 0.0542937653901261
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16926.857   -16926.857   -17059.871   -17059.871    257.32541    257.32541    68004.081    68004.081    942.77401    942.77401 
   17000   -16930.473   -16930.473   -17057.979   -17057.979    246.66987    246.66987    68095.248    68095.248   -1367.9616   -1367.9616 
Loop time of 43.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.968 ns/day, 12.195 hours/ns, 22.777 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    | 42.778     | 42.778     | 42.778     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16679    | 0.16679    | 0.16679    |   0.0 |  0.38
Output  | 0.00027227 | 0.00027227 | 0.00027227 |   0.0 |  0.00
Modify  | 0.85071    | 0.85071    | 0.85071    |   0.0 |  1.94
Other   |            | 0.1068     |            |       |  0.24

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:      414198.0 ave      414198 max      414198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414198
Ave neighs/atom = 103.54950
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 = 252.843780038429, Press = 1.23155339566255
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16930.473   -16930.473   -17057.979   -17057.979    246.66987    246.66987    68095.248    68095.248   -1367.9616   -1367.9616 
   18000   -16930.362   -16930.362   -17061.319   -17061.319    253.34548    253.34548    68026.004    68026.004    94.264423    94.264423 
Loop time of 44.1588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.266 hours/ns, 22.646 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.036     | 43.036     | 43.036     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16989    | 0.16989    | 0.16989    |   0.0 |  0.38
Output  | 0.00022827 | 0.00022827 | 0.00022827 |   0.0 |  0.00
Modify  | 0.84781    | 0.84781    | 0.84781    |   0.0 |  1.92
Other   |            | 0.1046     |            |       |  0.24

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:      411826.0 ave      411826 max      411826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411826
Ave neighs/atom = 102.95650
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 = 252.916802241543, Press = -0.924596178182025
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16930.362   -16930.362   -17061.319   -17061.319    253.34548    253.34548    68026.004    68026.004    94.264423    94.264423 
   19000   -16927.369   -16927.369   -17058.731   -17058.731    254.12902    254.12902    67989.154    67989.154     1582.212     1582.212 
Loop time of 43.9747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.854     | 42.854     | 42.854     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16843    | 0.16843    | 0.16843    |   0.0 |  0.38
Output  | 0.00022648 | 0.00022648 | 0.00022648 |   0.0 |  0.00
Modify  | 0.84779    | 0.84779    | 0.84779    |   0.0 |  1.93
Other   |            | 0.1043     |            |       |  0.24

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:      413012.0 ave      413012 max      413012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413012
Ave neighs/atom = 103.25300
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 = 252.827973915286, Press = 2.8511672935462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16927.369   -16927.369   -17058.731   -17058.731    254.12902    254.12902    67989.154    67989.154     1582.212     1582.212 
   20000   -16928.324   -16928.324   -17056.305   -17056.305    247.58745    247.58745    68064.602    68064.602   -366.48793   -366.48793 
Loop time of 41.4348 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.085 ns/day, 11.510 hours/ns, 24.134 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    | 40.419     | 40.419     | 40.419     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15501    | 0.15501    | 0.15501    |   0.0 |  0.37
Output  | 0.00023404 | 0.00023404 | 0.00023404 |   0.0 |  0.00
Modify  | 0.75918    | 0.75918    | 0.75918    |   0.0 |  1.83
Other   |            | 0.1019     |            |       |  0.25

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:      414516.0 ave      414516 max      414516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414516
Ave neighs/atom = 103.62900
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 = 252.846476986566, Press = 1.7921153053416
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16928.324   -16928.324   -17056.305   -17056.305    247.58745    247.58745    68064.602    68064.602   -366.48793   -366.48793 
   21000   -16927.596   -16927.596   -17059.271   -17059.271    254.73383    254.73383    68078.309    68078.309   -1054.4155   -1054.4155 
Loop time of 39.1325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.208 ns/day, 10.870 hours/ns, 25.554 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.202     | 38.202     | 38.202     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14786    | 0.14786    | 0.14786    |   0.0 |  0.38
Output  | 0.00017725 | 0.00017725 | 0.00017725 |   0.0 |  0.00
Modify  | 0.68658    | 0.68658    | 0.68658    |   0.0 |  1.75
Other   |            | 0.09569    |            |       |  0.24

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:      412606.0 ave      412606 max      412606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412606
Ave neighs/atom = 103.15150
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 = 252.908228834949, Press = -2.04582397043365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16927.596   -16927.596   -17059.271   -17059.271    254.73383    254.73383    68078.309    68078.309   -1054.4155   -1054.4155 
   22000   -16925.646   -16925.646   -17056.992   -17056.992    254.09592    254.09592    67998.027    67998.027    1535.5107    1535.5107 
Loop time of 38.0188 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.561 hours/ns, 26.303 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.119     | 37.119     | 37.119     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13954    | 0.13954    | 0.13954    |   0.0 |  0.37
Output  | 0.000178   | 0.000178   | 0.000178   |   0.0 |  0.00
Modify  | 0.66038    | 0.66038    | 0.66038    |   0.0 |  1.74
Other   |            | 0.09941    |            |       |  0.26

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:      411936.0 ave      411936 max      411936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411936
Ave neighs/atom = 102.98400
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 = 252.868931660694, Press = 0.424083573064367
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16925.646   -16925.646   -17056.992   -17056.992    254.09592    254.09592    67998.027    67998.027    1535.5107    1535.5107 
   23000   -16930.987   -16930.987   -17060.544   -17060.544    250.63545    250.63545    68073.299    68073.299   -1014.3984   -1014.3984 
Loop time of 38.0651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.270 ns/day, 10.574 hours/ns, 26.271 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.164     | 37.164     | 37.164     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1376     | 0.1376     | 0.1376     |   0.0 |  0.36
Output  | 0.00022529 | 0.00022529 | 0.00022529 |   0.0 |  0.00
Modify  | 0.66215    | 0.66215    | 0.66215    |   0.0 |  1.74
Other   |            | 0.1015     |            |       |  0.27

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:      414196.0 ave      414196 max      414196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414196
Ave neighs/atom = 103.54900
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 = 252.837103780562, Press = 1.27684948490913
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16930.987   -16930.987   -17060.544   -17060.544    250.63545    250.63545    68073.299    68073.299   -1014.3984   -1014.3984 
   24000   -16926.586   -16926.586   -17057.716   -17057.716    253.67883    253.67883    68031.521    68031.521    423.64292    423.64292 
Loop time of 37.9761 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.275 ns/day, 10.549 hours/ns, 26.332 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.073     | 37.073     | 37.073     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13797    | 0.13797    | 0.13797    |   0.0 |  0.36
Output  | 0.00022298 | 0.00022298 | 0.00022298 |   0.0 |  0.00
Modify  | 0.66519    | 0.66519    | 0.66519    |   0.0 |  1.75
Other   |            | 0.09955    |            |       |  0.26

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:      412296.0 ave      412296 max      412296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412296
Ave neighs/atom = 103.07400
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 = 252.784232413924, Press = -0.413797034110982
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16926.586   -16926.586   -17057.716   -17057.716    253.67883    253.67883    68031.521    68031.521    423.64292    423.64292 
   25000   -16929.277   -16929.277   -17057.484   -17057.484    248.02524    248.02524    68055.716    68055.716   -234.11273   -234.11273 
Loop time of 38.0838 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.269 ns/day, 10.579 hours/ns, 26.258 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.182     | 37.182     | 37.182     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13816    | 0.13816    | 0.13816    |   0.0 |  0.36
Output  | 0.00017871 | 0.00017871 | 0.00017871 |   0.0 |  0.00
Modify  | 0.66292    | 0.66292    | 0.66292    |   0.0 |  1.74
Other   |            | 0.1004     |            |       |  0.26

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:      413254.0 ave      413254 max      413254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413254
Ave neighs/atom = 103.31350
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 = 252.811276750364, Press = 0.9050458797123
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16929.277   -16929.277   -17057.484   -17057.484    248.02524    248.02524    68055.716    68055.716   -234.11273   -234.11273 
   26000   -16924.327   -16924.327   -17057.695   -17057.695    258.00823    258.00823    68004.647    68004.647    1217.0589    1217.0589 
Loop time of 38.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.270 ns/day, 10.574 hours/ns, 26.271 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    | 37.16      | 37.16      | 37.16      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13752    | 0.13752    | 0.13752    |   0.0 |  0.36
Output  | 0.00017802 | 0.00017802 | 0.00017802 |   0.0 |  0.00
Modify  | 0.66765    | 0.66765    | 0.66765    |   0.0 |  1.75
Other   |            | 0.09976    |            |       |  0.26

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:      412924.0 ave      412924 max      412924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412924
Ave neighs/atom = 103.23100
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 = 252.84850387429, Press = 0.162151502407152
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16924.327   -16924.327   -17057.695   -17057.695    258.00823    258.00823    68004.647    68004.647    1217.0589    1217.0589 
   27000   -16927.854   -16927.854   -17060.552   -17060.552    256.71264    256.71264    67986.097    67986.097    1323.2623    1323.2623 
Loop time of 43.7067 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.141 hours/ns, 22.880 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.601     | 42.601     | 42.601     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16835    | 0.16835    | 0.16835    |   0.0 |  0.39
Output  | 0.00022712 | 0.00022712 | 0.00022712 |   0.0 |  0.00
Modify  | 0.83249    | 0.83249    | 0.83249    |   0.0 |  1.90
Other   |            | 0.1051     |            |       |  0.24

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:      414322.0 ave      414322 max      414322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414322
Ave neighs/atom = 103.58050
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 = 252.853491822618, Press = 0.46622876328495
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16927.854   -16927.854   -17060.552   -17060.552    256.71264    256.71264    67986.097    67986.097    1323.2623    1323.2623 
   28000   -16927.651   -16927.651   -17058.826   -17058.826    253.76661    253.76661    68135.512    68135.512   -2469.0545   -2469.0545 
Loop time of 38.3693 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.252 ns/day, 10.658 hours/ns, 26.063 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    | 37.459     | 37.459     | 37.459     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14132    | 0.14132    | 0.14132    |   0.0 |  0.37
Output  | 0.00017535 | 0.00017535 | 0.00017535 |   0.0 |  0.00
Modify  | 0.66877    | 0.66877    | 0.66877    |   0.0 |  1.74
Other   |            | 0.09953    |            |       |  0.26

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:      413904.0 ave      413904 max      413904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413904
Ave neighs/atom = 103.47600
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 = 252.848313316865, Press = 1.31907720783492
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16927.651   -16927.651   -17058.826   -17058.826    253.76661    253.76661    68135.512    68135.512   -2469.0545   -2469.0545 
   29000    -16927.89    -16927.89   -17059.489   -17059.489    254.58699    254.58699    68048.269    68048.269   -318.81623   -318.81623 
Loop time of 39.5817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.183 ns/day, 10.995 hours/ns, 25.264 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.627     | 38.627     | 38.627     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14749    | 0.14749    | 0.14749    |   0.0 |  0.37
Output  | 0.0002216  | 0.0002216  | 0.0002216  |   0.0 |  0.00
Modify  | 0.7062     | 0.7062     | 0.7062     |   0.0 |  1.78
Other   |            | 0.1009     |            |       |  0.25

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:      410968.0 ave      410968 max      410968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410968
Ave neighs/atom = 102.74200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.889866881531, Press = -0.0803826325171575
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -16927.89    -16927.89   -17059.489   -17059.489    254.58699    254.58699    68048.269    68048.269   -318.81623   -318.81623 
   30000   -16927.828   -16927.828   -17055.333   -17055.333    246.66743    246.66743    68089.557    68089.557   -747.20601   -747.20601 
Loop time of 44.2611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.14      | 43.14      | 43.14      |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16903    | 0.16903    | 0.16903    |   0.0 |  0.38
Output  | 0.00032376 | 0.00032376 | 0.00032376 |   0.0 |  0.00
Modify  | 0.84676    | 0.84676    | 0.84676    |   0.0 |  1.91
Other   |            | 0.1053     |            |       |  0.24

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:      413062.0 ave      413062 max      413062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413062
Ave neighs/atom = 103.26550
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 = 252.891265412626, Press = 1.05279761094685
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16927.828   -16927.828   -17055.333   -17055.333    246.66743    246.66743    68089.557    68089.557   -747.20601   -747.20601 
   31000    -16926.53    -16926.53   -17058.201   -17058.201    254.72668    254.72668    68083.289    68083.289   -1063.6908   -1063.6908 
Loop time of 44.1707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.956 ns/day, 12.270 hours/ns, 22.639 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.048     | 43.048     | 43.048     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16957    | 0.16957    | 0.16957    |   0.0 |  0.38
Output  | 0.0002264  | 0.0002264  | 0.0002264  |   0.0 |  0.00
Modify  | 0.84786    | 0.84786    | 0.84786    |   0.0 |  1.92
Other   |            | 0.1049     |            |       |  0.24

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:      412010.0 ave      412010 max      412010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412010
Ave neighs/atom = 103.00250
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 = 252.901440941551, Press = 0.243606676879835
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -16926.53    -16926.53   -17058.201   -17058.201    254.72668    254.72668    68083.289    68083.289   -1063.6908   -1063.6908 
   32000   -16924.528   -16924.528   -17057.249   -17057.249    256.75857    256.75857    68011.009    68011.009    1151.5074    1151.5074 
Loop time of 44.2372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.953 ns/day, 12.288 hours/ns, 22.605 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.116     | 43.116     | 43.116     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16956    | 0.16956    | 0.16956    |   0.0 |  0.38
Output  | 0.00022517 | 0.00022517 | 0.00022517 |   0.0 |  0.00
Modify  | 0.84647    | 0.84647    | 0.84647    |   0.0 |  1.91
Other   |            | 0.1054     |            |       |  0.24

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:      412072.0 ave      412072 max      412072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412072
Ave neighs/atom = 103.01800
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 = 252.936508628888, Press = -0.558114739502617
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16924.528   -16924.528   -17057.249   -17057.249    256.75857    256.75857    68011.009    68011.009    1151.5074    1151.5074 
   33000   -16925.053   -16925.053   -17054.155   -17054.155    249.75651    249.75651    68081.581    68081.581   -471.44559   -471.44559 
Loop time of 44.3947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.332 hours/ns, 22.525 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.275     | 43.275     | 43.275     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16983    | 0.16983    | 0.16983    |   0.0 |  0.38
Output  | 0.00018071 | 0.00018071 | 0.00018071 |   0.0 |  0.00
Modify  | 0.84512    | 0.84512    | 0.84512    |   0.0 |  1.90
Other   |            | 0.1046     |            |       |  0.24

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:      413962.0 ave      413962 max      413962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413962
Ave neighs/atom = 103.49050
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 = 252.942447448438, Press = 1.6851895248837
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16925.053   -16925.053   -17054.155   -17054.155    249.75651    249.75651    68081.581    68081.581   -471.44559   -471.44559 
   34000   -16928.194   -16928.194   -17059.094   -17059.094    253.23528    253.23528    68070.255    68070.255   -779.41519   -779.41519 
Loop time of 44.4416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.944 ns/day, 12.345 hours/ns, 22.501 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.313     | 43.313     | 43.313     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17149    | 0.17149    | 0.17149    |   0.0 |  0.39
Output  | 0.00022327 | 0.00022327 | 0.00022327 |   0.0 |  0.00
Modify  | 0.85178    | 0.85178    | 0.85178    |   0.0 |  1.92
Other   |            | 0.1054     |            |       |  0.24

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:      412730.0 ave      412730 max      412730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412730
Ave neighs/atom = 103.18250
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 = 252.988697693178, Press = -0.575814070530986
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16928.194   -16928.194   -17059.094   -17059.094    253.23528    253.23528    68070.255    68070.255   -779.41519   -779.41519 
   35000   -16924.604   -16924.604   -17054.898   -17054.898    252.06266    252.06266    68071.622    68071.622   -181.30673   -181.30673 
Loop time of 44.3566 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.232     | 43.232     | 43.232     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17151    | 0.17151    | 0.17151    |   0.0 |  0.39
Output  | 0.00023071 | 0.00023071 | 0.00023071 |   0.0 |  0.00
Modify  | 0.84795    | 0.84795    | 0.84795    |   0.0 |  1.91
Other   |            | 0.105      |            |       |  0.24

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:      412590.0 ave      412590 max      412590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412590
Ave neighs/atom = 103.14750
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 = 252.975521460976, Press = 0.515869098485013
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16924.604   -16924.604   -17054.898   -17054.898    252.06266    252.06266    68071.622    68071.622   -181.30673   -181.30673 
   36000   -16932.079   -16932.079   -17060.033   -17060.033    247.53547    247.53547    68070.408    68070.408   -889.99664   -889.99664 
Loop time of 39.4525 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.959 hours/ns, 25.347 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    | 38.505     | 38.505     | 38.505     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14608    | 0.14608    | 0.14608    |   0.0 |  0.37
Output  | 0.00017695 | 0.00017695 | 0.00017695 |   0.0 |  0.00
Modify  | 0.70063    | 0.70063    | 0.70063    |   0.0 |  1.78
Other   |            | 0.1005     |            |       |  0.25

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:      412446.0 ave      412446 max      412446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412446
Ave neighs/atom = 103.11150
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 = 252.964745798694, Press = 0.26810541557958
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -16932.079   -16932.079   -17060.033   -17060.033    247.53547    247.53547    68070.408    68070.408   -889.99664   -889.99664 
   37000   -16921.834   -16921.834   -17055.067   -17055.067    257.74822    257.74822    68053.493    68053.493    192.38536    192.38536 
Loop time of 40.1141 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.154 ns/day, 11.143 hours/ns, 24.929 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    | 39.124     | 39.124     | 39.124     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15067    | 0.15067    | 0.15067    |   0.0 |  0.38
Output  | 0.00017731 | 0.00017731 | 0.00017731 |   0.0 |  0.00
Modify  | 0.73511    | 0.73511    | 0.73511    |   0.0 |  1.83
Other   |            | 0.1043     |            |       |  0.26

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:      412422.0 ave      412422 max      412422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412422
Ave neighs/atom = 103.10550
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 = 253.002300023599, Press = 0.337970613984975
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -16921.834   -16921.834   -17055.067   -17055.067    257.74822    257.74822    68053.493    68053.493    192.38536    192.38536 
   38000   -16927.274   -16927.274   -17057.363   -17057.363    251.66586    251.66586    68126.432    68126.432   -2120.3214   -2120.3214 
Loop time of 39.4108 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.192 ns/day, 10.947 hours/ns, 25.374 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.488     | 38.488     | 38.488     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14909    | 0.14909    | 0.14909    |   0.0 |  0.38
Output  | 0.0002333  | 0.0002333  | 0.0002333  |   0.0 |  0.00
Modify  | 0.67839    | 0.67839    | 0.67839    |   0.0 |  1.72
Other   |            | 0.09513    |            |       |  0.24

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:      413134.0 ave      413134 max      413134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413134
Ave neighs/atom = 103.28350
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68045.1027476968

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0