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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  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 (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Ni__MO_000553624872_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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_000553624872_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43665.961    43665.961    3200.8994    3200.8994 
    1000   -17530.093   -17530.093   -17668.356   -17668.356    267.47983    267.47983    44119.697    44119.697   -2026.3008   -2026.3008 
Loop time of 125.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.858 hours/ns, 7.969 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.08     | 125.08     | 125.08     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053501   | 0.053501   | 0.053501   |   0.0 |  0.04
Output  | 0.00029005 | 0.00029005 | 0.00029005 |   0.0 |  0.00
Modify  | 0.30522    | 0.30522    | 0.30522    |   0.0 |  0.24
Other   |            | 0.04936    |            |       |  0.04

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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17530.093   -17530.093   -17668.356   -17668.356    267.47983    267.47983    44119.697    44119.697   -2026.3008   -2026.3008 
    2000   -17537.851   -17537.851   -17665.863   -17665.863    247.64814    247.64814    44046.438    44046.438    1072.7767    1072.7767 
Loop time of 127.122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.312 hours/ns, 7.866 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    | 126.74     | 126.74     | 126.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048763   | 0.048763   | 0.048763   |   0.0 |  0.04
Output  | 0.00013567 | 0.00013567 | 0.00013567 |   0.0 |  0.00
Modify  | 0.28613    | 0.28613    | 0.28613    |   0.0 |  0.23
Other   |            | 0.04585    |            |       |  0.04

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:      313488.0 ave      313488 max      313488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313488
Ave neighs/atom = 78.372000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.851   -17537.851   -17665.863   -17665.863    247.64814    247.64814    44046.438    44046.438    1072.7767    1072.7767 
    3000   -17537.617   -17537.617   -17668.667   -17668.667    253.52539    253.52539    44068.269    44068.269   -111.50609   -111.50609 
Loop time of 125.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.906 hours/ns, 7.958 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    | 125.29     | 125.29     | 125.29     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048155   | 0.048155   | 0.048155   |   0.0 |  0.04
Output  | 0.0001366  | 0.0001366  | 0.0001366  |   0.0 |  0.00
Modify  | 0.28023    | 0.28023    | 0.28023    |   0.0 |  0.22
Other   |            | 0.04407    |            |       |  0.04

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:      313800.0 ave      313800 max      313800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313800
Ave neighs/atom = 78.450000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17537.617   -17537.617   -17668.667   -17668.667    253.52539    253.52539    44068.269    44068.269   -111.50609   -111.50609 
    4000   -17535.019   -17535.019   -17664.216   -17664.216    249.94055    249.94055    44083.053    44083.053   -268.15946   -268.15946 
Loop time of 125.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.808 hours/ns, 7.980 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    | 124.93     | 124.93     | 124.93     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047994   | 0.047994   | 0.047994   |   0.0 |  0.04
Output  | 0.000144   | 0.000144   | 0.000144   |   0.0 |  0.00
Modify  | 0.28168    | 0.28168    | 0.28168    |   0.0 |  0.22
Other   |            | 0.04621    |            |       |  0.04

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:      313746.0 ave      313746 max      313746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313746
Ave neighs/atom = 78.436500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.019   -17535.019   -17664.216   -17664.216    249.94055    249.94055    44083.053    44083.053   -268.15946   -268.15946 
    5000   -17538.817   -17538.817   -17671.232   -17671.232    256.16704    256.16704    44032.977    44032.977    1228.5522    1228.5522 
Loop time of 124.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.705 hours/ns, 8.004 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    | 124.56     | 124.56     | 124.56     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047876   | 0.047876   | 0.047876   |   0.0 |  0.04
Output  | 0.00010216 | 0.00010216 | 0.00010216 |   0.0 |  0.00
Modify  | 0.27963    | 0.27963    | 0.27963    |   0.0 |  0.22
Other   |            | 0.04639    |            |       |  0.04

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:      313686.0 ave      313686 max      313686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313686
Ave neighs/atom = 78.421500
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 = 250.913476045034, Press = -532.832324208169
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17538.817   -17538.817   -17671.232   -17671.232    256.16704    256.16704    44032.977    44032.977    1228.5522    1228.5522 
    6000   -17534.041   -17534.041   -17664.645   -17664.645    252.66261    252.66261    44110.352    44110.352   -1397.0551   -1397.0551 
Loop time of 124.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.678 hours/ns, 8.010 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    | 124.46     | 124.46     | 124.46     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047567   | 0.047567   | 0.047567   |   0.0 |  0.04
Output  | 0.00011283 | 0.00011283 | 0.00011283 |   0.0 |  0.00
Modify  | 0.2868     | 0.2868     | 0.2868     |   0.0 |  0.23
Other   |            | 0.04658    |            |       |  0.04

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:      313686.0 ave      313686 max      313686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313686
Ave neighs/atom = 78.421500
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 = 252.808174853633, Press = -42.2789878609148
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.041   -17534.041   -17664.645   -17664.645    252.66261    252.66261    44110.352    44110.352   -1397.0551   -1397.0551 
    7000   -17538.784   -17538.784   -17668.817   -17668.817    251.55639    251.55639    44033.259    44033.259    1429.1702    1429.1702 
Loop time of 124.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.647 hours/ns, 8.017 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    | 124.35     | 124.35     | 124.35     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047733   | 0.047733   | 0.047733   |   0.0 |  0.04
Output  | 0.00010259 | 0.00010259 | 0.00010259 |   0.0 |  0.00
Modify  | 0.28694    | 0.28694    | 0.28694    |   0.0 |  0.23
Other   |            | 0.04647    |            |       |  0.04

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:      313710.0 ave      313710 max      313710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313710
Ave neighs/atom = 78.427500
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 = 253.028788331903, Press = -5.41001548882814
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.784   -17538.784   -17668.817   -17668.817    251.55639    251.55639    44033.259    44033.259    1429.1702    1429.1702 
    8000   -17536.264   -17536.264   -17670.456   -17670.456    259.60338    259.60338    44076.851    44076.851   -566.33437   -566.33437 
Loop time of 124.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.562 hours/ns, 8.037 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    | 124.04     | 124.04     | 124.04     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04737    | 0.04737    | 0.04737    |   0.0 |  0.04
Output  | 0.00010568 | 0.00010568 | 0.00010568 |   0.0 |  0.00
Modify  | 0.28579    | 0.28579    | 0.28579    |   0.0 |  0.23
Other   |            | 0.04639    |            |       |  0.04

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:      313740.0 ave      313740 max      313740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313740
Ave neighs/atom = 78.435000
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 = 253.00707723461, Press = -29.3109451902327
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17536.264   -17536.264   -17670.456   -17670.456    259.60338    259.60338    44076.851    44076.851   -566.33437   -566.33437 
    9000    -17537.79    -17537.79   -17668.187   -17668.187    252.26116    252.26116    44093.367    44093.367   -1040.9336   -1040.9336 
Loop time of 124.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.609 hours/ns, 8.026 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    | 124.21     | 124.21     | 124.21     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047673   | 0.047673   | 0.047673   |   0.0 |  0.04
Output  | 0.00010472 | 0.00010472 | 0.00010472 |   0.0 |  0.00
Modify  | 0.28658    | 0.28658    | 0.28658    |   0.0 |  0.23
Other   |            | 0.04628    |            |       |  0.04

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:      313558.0 ave      313558 max      313558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313558
Ave neighs/atom = 78.389500
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 = 252.578876712706, Press = -2.44064323531585
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17537.79    -17537.79   -17668.187   -17668.187    252.26116    252.26116    44093.367    44093.367   -1040.9336   -1040.9336 
   10000   -17536.061   -17536.061   -17667.104   -17667.104    253.51186    253.51186    44030.478    44030.478    1715.3664    1715.3664 
Loop time of 125.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.742 hours/ns, 7.995 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    | 124.69     | 124.69     | 124.69     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047948   | 0.047948   | 0.047948   |   0.0 |  0.04
Output  | 0.00010591 | 0.00010591 | 0.00010591 |   0.0 |  0.00
Modify  | 0.28808    | 0.28808    | 0.28808    |   0.0 |  0.23
Other   |            | 0.04645    |            |       |  0.04

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:      313562.0 ave      313562 max      313562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313562
Ave neighs/atom = 78.390500
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 = 252.499438652978, Press = -9.90854891550407
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17536.061   -17536.061   -17667.104   -17667.104    253.51186    253.51186    44030.478    44030.478    1715.3664    1715.3664 
   11000     -17536.5     -17536.5   -17665.642   -17665.642    249.83388    249.83388    44110.878    44110.878   -1599.8424   -1599.8424 
Loop time of 124.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.681 hours/ns, 8.010 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    | 124.47     | 124.47     | 124.47     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047869   | 0.047869   | 0.047869   |   0.0 |  0.04
Output  | 0.00010427 | 0.00010427 | 0.00010427 |   0.0 |  0.00
Modify  | 0.28739    | 0.28739    | 0.28739    |   0.0 |  0.23
Other   |            | 0.04639    |            |       |  0.04

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:      313754.0 ave      313754 max      313754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313754
Ave neighs/atom = 78.438500
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 = 252.498975841351, Press = -9.44135200054657
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -17536.5     -17536.5   -17665.642   -17665.642    249.83388    249.83388    44110.878    44110.878   -1599.8424   -1599.8424 
   12000   -17542.273   -17542.273   -17669.749   -17669.749    246.61161    246.61161    44038.668    44038.668    1017.8745    1017.8745 
Loop time of 124.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.670 hours/ns, 8.012 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    | 124.43     | 124.43     | 124.43     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047692   | 0.047692   | 0.047692   |   0.0 |  0.04
Output  | 0.00010334 | 0.00010334 | 0.00010334 |   0.0 |  0.00
Modify  | 0.28786    | 0.28786    | 0.28786    |   0.0 |  0.23
Other   |            | 0.04674    |            |       |  0.04

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:      313640.0 ave      313640 max      313640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313640
Ave neighs/atom = 78.410000
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 = 252.509910976522, Press = -1.18156455847211
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17542.273   -17542.273   -17669.749   -17669.749    246.61161    246.61161    44038.668    44038.668    1017.8745    1017.8745 
   13000   -17535.201   -17535.201   -17668.989   -17668.989    258.82316    258.82316    44075.229    44075.229   -283.76794   -283.76794 
Loop time of 125.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.906 hours/ns, 7.958 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    | 125.28     | 125.28     | 125.28     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048202   | 0.048202   | 0.048202   |   0.0 |  0.04
Output  | 0.00010506 | 0.00010506 | 0.00010506 |   0.0 |  0.00
Modify  | 0.29014    | 0.29014    | 0.29014    |   0.0 |  0.23
Other   |            | 0.04596    |            |       |  0.04

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:      313660.0 ave      313660 max      313660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313660
Ave neighs/atom = 78.415000
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 = 252.470514298023, Press = -8.51150470301489
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17535.201   -17535.201   -17668.989   -17668.989    258.82316    258.82316    44075.229    44075.229   -283.76794   -283.76794 
   14000   -17538.316   -17538.316   -17670.221   -17670.221    255.17892    255.17892    44077.552    44077.552   -569.33017   -569.33017 
Loop time of 124.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.624 hours/ns, 8.023 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    | 124.26     | 124.26     | 124.26     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047895   | 0.047895   | 0.047895   |   0.0 |  0.04
Output  | 0.00011051 | 0.00011051 | 0.00011051 |   0.0 |  0.00
Modify  | 0.2869     | 0.2869     | 0.2869     |   0.0 |  0.23
Other   |            | 0.04671    |            |       |  0.04

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:      313670.0 ave      313670 max      313670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313670
Ave neighs/atom = 78.417500
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 = 252.424624979984, Press = -2.98649073485892
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17538.316   -17538.316   -17670.221   -17670.221    255.17892    255.17892    44077.552    44077.552   -569.33017   -569.33017 
   15000   -17536.265   -17536.265   -17667.153   -17667.153    253.21189    253.21189    44044.544    44044.544    1117.6029    1117.6029 
Loop time of 124.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.699 hours/ns, 8.005 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    | 124.53     | 124.53     | 124.53     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047559   | 0.047559   | 0.047559   |   0.0 |  0.04
Output  | 9.6794e-05 | 9.6794e-05 | 9.6794e-05 |   0.0 |  0.00
Modify  | 0.28796    | 0.28796    | 0.28796    |   0.0 |  0.23
Other   |            | 0.04661    |            |       |  0.04

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:      313604.0 ave      313604 max      313604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313604
Ave neighs/atom = 78.401000
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 = 252.350956905155, Press = -4.91508207557488
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17536.265   -17536.265   -17667.153   -17667.153    253.21189    253.21189    44044.544    44044.544    1117.6029    1117.6029 
   16000   -17539.633   -17539.633   -17670.707   -17670.707    253.57113    253.57113    44129.338    44129.338   -2828.9148   -2828.9148 
Loop time of 124.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.694 hours/ns, 8.006 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    | 124.52     | 124.52     | 124.52     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046911   | 0.046911   | 0.046911   |   0.0 |  0.04
Output  | 0.00010121 | 0.00010121 | 0.00010121 |   0.0 |  0.00
Modify  | 0.28956    | 0.28956    | 0.28956    |   0.0 |  0.23
Other   |            | 0.04623    |            |       |  0.04

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:      313702.0 ave      313702 max      313702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313702
Ave neighs/atom = 78.425500
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 = 252.42478755767, Press = -5.39455965923381
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17539.633   -17539.633   -17670.707   -17670.707    253.57113    253.57113    44129.338    44129.338   -2828.9148   -2828.9148 
   17000   -17535.405   -17535.405   -17668.396   -17668.396    257.28021    257.28021    44019.909    44019.909    2016.1853    2016.1853 
Loop time of 124.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.712 hours/ns, 8.002 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    | 124.58     | 124.58     | 124.58     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046976   | 0.046976   | 0.046976   |   0.0 |  0.04
Output  | 0.00010293 | 0.00010293 | 0.00010293 |   0.0 |  0.00
Modify  | 0.28975    | 0.28975    | 0.28975    |   0.0 |  0.23
Other   |            | 0.04641    |            |       |  0.04

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:      313414.0 ave      313414 max      313414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313414
Ave neighs/atom = 78.353500
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 = 252.574548337053, Press = -0.707674292708227
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17535.405   -17535.405   -17668.396   -17668.396    257.28021    257.28021    44019.909    44019.909    2016.1853    2016.1853 
   18000   -17534.362   -17534.362   -17664.087   -17664.087    250.96316    250.96316    44084.452    44084.452   -354.91072   -354.91072 
Loop time of 125.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.740 hours/ns, 7.996 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    | 124.68     | 124.68     | 124.68     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047129   | 0.047129   | 0.047129   |   0.0 |  0.04
Output  | 0.00010462 | 0.00010462 | 0.00010462 |   0.0 |  0.00
Modify  | 0.2897     | 0.2897     | 0.2897     |   0.0 |  0.23
Other   |            | 0.04637    |            |       |  0.04

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:      313828.0 ave      313828 max      313828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313828
Ave neighs/atom = 78.457000
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 = 252.6647274262, Press = -5.25856790991349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17534.362   -17534.362   -17664.087   -17664.087    250.96316    250.96316    44084.452    44084.452   -354.91072   -354.91072 
   19000   -17539.174   -17539.174   -17669.828   -17669.828     252.7604     252.7604    44064.355    44064.355   -57.484894   -57.484894 
Loop time of 124.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.582 hours/ns, 8.032 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    | 124.11     | 124.11     | 124.11     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046808   | 0.046808   | 0.046808   |   0.0 |  0.04
Output  | 9.6135e-05 | 9.6135e-05 | 9.6135e-05 |   0.0 |  0.00
Modify  | 0.28877    | 0.28877    | 0.28877    |   0.0 |  0.23
Other   |            | 0.04644    |            |       |  0.04

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:      313708.0 ave      313708 max      313708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313708
Ave neighs/atom = 78.427000
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 = 252.786831657746, Press = -1.82195076640676
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17539.174   -17539.174   -17669.828   -17669.828     252.7604     252.7604    44064.355    44064.355   -57.484894   -57.484894 
   20000    -17540.34    -17540.34   -17668.497   -17668.497    247.92924    247.92924    44061.455    44061.455     174.3707     174.3707 
Loop time of 124.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.715 hours/ns, 8.002 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    | 124.59     | 124.59     | 124.59     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047321   | 0.047321   | 0.047321   |   0.0 |  0.04
Output  | 0.00010095 | 0.00010095 | 0.00010095 |   0.0 |  0.00
Modify  | 0.29068    | 0.29068    | 0.29068    |   0.0 |  0.23
Other   |            | 0.04618    |            |       |  0.04

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:      313652.0 ave      313652 max      313652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313652
Ave neighs/atom = 78.413000
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 = 252.8147775878, Press = -2.72909865890071
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17540.34    -17540.34   -17668.497   -17668.497    247.92924    247.92924    44061.455    44061.455     174.3707     174.3707 
   21000   -17536.775   -17536.775   -17667.062   -17667.062    252.04864    252.04864    44082.983    44082.983   -503.24676   -503.24676 
Loop time of 124.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.681 hours/ns, 8.010 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    | 124.47     | 124.47     | 124.47     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047029   | 0.047029   | 0.047029   |   0.0 |  0.04
Output  | 9.948e-05  | 9.948e-05  | 9.948e-05  |   0.0 |  0.00
Modify  | 0.28969    | 0.28969    | 0.28969    |   0.0 |  0.23
Other   |            | 0.04639    |            |       |  0.04

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:      313640.0 ave      313640 max      313640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313640
Ave neighs/atom = 78.410000
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 = 252.839947762413, Press = -2.97661001286741
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17536.775   -17536.775   -17667.062   -17667.062    252.04864    252.04864    44082.983    44082.983   -503.24676   -503.24676 
   22000   -17533.638   -17533.638   -17667.514   -17667.514    258.99261    258.99261     44067.04     44067.04    155.20644    155.20644 
Loop time of 124.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.565 hours/ns, 8.036 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    | 124.05     | 124.05     | 124.05     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046487   | 0.046487   | 0.046487   |   0.0 |  0.04
Output  | 9.6729e-05 | 9.6729e-05 | 9.6729e-05 |   0.0 |  0.00
Modify  | 0.28863    | 0.28863    | 0.28863    |   0.0 |  0.23
Other   |            | 0.04644    |            |       |  0.04

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:      313624.0 ave      313624 max      313624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313624
Ave neighs/atom = 78.406000
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 = 252.840452770266, Press = -2.48526095559012
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17533.638   -17533.638   -17667.514   -17667.514    258.99261    258.99261     44067.04     44067.04    155.20644    155.20644 
   23000   -17537.189   -17537.189   -17665.812   -17665.812    248.83112    248.83112    44098.957    44098.957   -1124.2909   -1124.2909 
Loop time of 124.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.537 hours/ns, 8.043 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    | 123.95     | 123.95     | 123.95     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04657    | 0.04657    | 0.04657    |   0.0 |  0.04
Output  | 0.00010014 | 0.00010014 | 0.00010014 |   0.0 |  0.00
Modify  | 0.28871    | 0.28871    | 0.28871    |   0.0 |  0.23
Other   |            | 0.04654    |            |       |  0.04

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:      313694.0 ave      313694 max      313694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313694
Ave neighs/atom = 78.423500
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 = 252.965859578583, Press = -2.75329966291387
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17537.189   -17537.189   -17665.812   -17665.812    248.83112    248.83112    44098.957    44098.957   -1124.2909   -1124.2909 
   24000   -17532.401   -17532.401   -17665.224   -17665.224    256.95484    256.95484     44039.66     44039.66    1508.2835    1508.2835 
Loop time of 124.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.511 hours/ns, 8.049 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    | 123.86     | 123.86     | 123.86     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046734   | 0.046734   | 0.046734   |   0.0 |  0.04
Output  | 0.00010014 | 0.00010014 | 0.00010014 |   0.0 |  0.00
Modify  | 0.28847    | 0.28847    | 0.28847    |   0.0 |  0.23
Other   |            | 0.04642    |            |       |  0.04

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:      313626.0 ave      313626 max      313626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313626
Ave neighs/atom = 78.406500
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 = 253.012076163152, Press = -0.501660634013
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17532.401   -17532.401   -17665.224   -17665.224    256.95484    256.95484     44039.66     44039.66    1508.2835    1508.2835 
   25000   -17538.435   -17538.435   -17667.906   -17667.906    250.47027    250.47027    44082.939    44082.939   -603.20268   -603.20268 
Loop time of 124.247 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.513 hours/ns, 8.048 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    | 123.87     | 123.87     | 123.87     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046713   | 0.046713   | 0.046713   |   0.0 |  0.04
Output  | 0.0001002  | 0.0001002  | 0.0001002  |   0.0 |  0.00
Modify  | 0.2886     | 0.2886     | 0.2886     |   0.0 |  0.23
Other   |            | 0.0467     |            |       |  0.04

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:      313828.0 ave      313828 max      313828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313828
Ave neighs/atom = 78.457000
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 = 253.081196464492, Press = -4.83959187936575
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17538.435   -17538.435   -17667.906   -17667.906    250.47027    250.47027    44082.939    44082.939   -603.20268   -603.20268 
   26000   -17535.686   -17535.686   -17667.866   -17667.866    255.71185    255.71185    44083.975    44083.975   -639.05451   -639.05451 
Loop time of 124.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.528 hours/ns, 8.045 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    | 123.92     | 123.92     | 123.92     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047009   | 0.047009   | 0.047009   |   0.0 |  0.04
Output  | 9.9628e-05 | 9.9628e-05 | 9.9628e-05 |   0.0 |  0.00
Modify  | 0.28871    | 0.28871    | 0.28871    |   0.0 |  0.23
Other   |            | 0.04677    |            |       |  0.04

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:      313598.0 ave      313598 max      313598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313598
Ave neighs/atom = 78.399500
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
44068.9874157131

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0