# 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 3.5192936509847637*${_u_distance}
variable latticeconst_converted equal 3.5192936509847637*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51929365098476
Lattice spacing in x,y,z = 3.5192937 3.5192937 3.5192937
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 (35.192937 35.192937 35.192937)
  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 (35.192937 35.192937 35.192937)
  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 EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_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 43587.9574278218    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9574278218*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9574278218 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_715003088863_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17647.436   -17647.436   -17798.969   -17798.969       293.15       293.15    43587.957    43587.957    3713.3318    3713.3318 
    1000   -17481.752   -17481.752   -17634.746   -17634.746    295.97793    295.97793    43590.569    43590.569    598.36964    598.36964 
Loop time of 28.5408 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.112     | 28.112     | 28.112     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067998   | 0.067998   | 0.067998   |   0.0 |  0.24
Output  | 0.00029738 | 0.00029738 | 0.00029738 |   0.0 |  0.00
Modify  | 0.31008    | 0.31008    | 0.31008    |   0.0 |  1.09
Other   |            | 0.05049    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17481.752   -17481.752   -17634.746   -17634.746    295.97793    295.97793    43590.569    43590.569    598.36964    598.36964 
    2000   -17493.524   -17493.524   -17642.139   -17642.139    287.50628    287.50628    43568.941    43568.941     1175.155     1175.155 
Loop time of 28.7172 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.009 ns/day, 7.977 hours/ns, 34.822 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    | 28.292     | 28.292     | 28.292     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067357   | 0.067357   | 0.067357   |   0.0 |  0.23
Output  | 0.00014117 | 0.00014117 | 0.00014117 |   0.0 |  0.00
Modify  | 0.30949    | 0.30949    | 0.30949    |   0.0 |  1.08
Other   |            | 0.04868    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696152.0 ave      696152 max      696152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696152
Ave neighs/atom = 174.03800
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17493.524   -17493.524   -17642.139   -17642.139    287.50628    287.50628    43568.941    43568.941     1175.155     1175.155 
    3000   -17491.231   -17491.231   -17642.447   -17642.447     292.5379     292.5379    43590.036    43590.036    485.65047    485.65047 
Loop time of 28.7244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.008 ns/day, 7.979 hours/ns, 34.814 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    | 28.302     | 28.302     | 28.302     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066925   | 0.066925   | 0.066925   |   0.0 |  0.23
Output  | 0.00010432 | 0.00010432 | 0.00010432 |   0.0 |  0.00
Modify  | 0.30715    | 0.30715    | 0.30715    |   0.0 |  1.07
Other   |            | 0.04856    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696464.0 ave      696464 max      696464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696464
Ave neighs/atom = 174.11600
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17491.231   -17491.231   -17642.447   -17642.447     292.5379     292.5379    43590.036    43590.036    485.65047    485.65047 
    4000    -17490.09    -17490.09   -17644.666   -17644.666     299.0366     299.0366    43602.521    43602.521   -169.65851   -169.65851 
Loop time of 28.9356 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.986 ns/day, 8.038 hours/ns, 34.560 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    | 28.504     | 28.504     | 28.504     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06848    | 0.06848    | 0.06848    |   0.0 |  0.24
Output  | 0.00014826 | 0.00014826 | 0.00014826 |   0.0 |  0.00
Modify  | 0.31334    | 0.31334    | 0.31334    |   0.0 |  1.08
Other   |            | 0.0494     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696230.0 ave      696230 max      696230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696230
Ave neighs/atom = 174.05750
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17490.09    -17490.09   -17644.666   -17644.666     299.0366     299.0366    43602.521    43602.521   -169.65851   -169.65851 
    5000   -17492.758   -17492.758   -17637.407   -17637.407    279.83352    279.83352    43644.881    43644.881   -1842.7512   -1842.7512 
Loop time of 28.4886 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.033 ns/day, 7.913 hours/ns, 35.102 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    | 28.07      | 28.07      | 28.07      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066798   | 0.066798   | 0.066798   |   0.0 |  0.23
Output  | 0.00010101 | 0.00010101 | 0.00010101 |   0.0 |  0.00
Modify  | 0.30394    | 0.30394    | 0.30394    |   0.0 |  1.07
Other   |            | 0.04778    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695570.0 ave      695570 max      695570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695570
Ave neighs/atom = 173.89250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.817841048005, Press = -402.194831653593
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17492.758   -17492.758   -17637.407   -17637.407    279.83352    279.83352    43644.881    43644.881   -1842.7512   -1842.7512 
    6000   -17488.256   -17488.256   -17642.888   -17642.888    299.14757    299.14757    43652.976    43652.976   -1890.0339   -1890.0339 
Loop time of 29.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.969 ns/day, 8.082 hours/ns, 34.369 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    | 28.653     | 28.653     | 28.653     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068368   | 0.068368   | 0.068368   |   0.0 |  0.23
Output  | 7.5017e-05 | 7.5017e-05 | 7.5017e-05 |   0.0 |  0.00
Modify  | 0.32534    | 0.32534    | 0.32534    |   0.0 |  1.12
Other   |            | 0.04956    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695420.0 ave      695420 max      695420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695420
Ave neighs/atom = 173.85500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.84807378719, Press = 37.2338819934955
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17488.256   -17488.256   -17642.888   -17642.888    299.14757    299.14757    43652.976    43652.976   -1890.0339   -1890.0339 
    7000   -17492.824   -17492.824   -17651.426   -17651.426     306.8274     306.8274    43594.115    43594.115    572.75884    572.75884 
Loop time of 28.1663 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.067 ns/day, 7.824 hours/ns, 35.503 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    | 27.747     | 27.747     | 27.747     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065212   | 0.065212   | 0.065212   |   0.0 |  0.23
Output  | 0.00010752 | 0.00010752 | 0.00010752 |   0.0 |  0.00
Modify  | 0.30495    | 0.30495    | 0.30495    |   0.0 |  1.08
Other   |            | 0.0491     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695390.0 ave      695390 max      695390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695390
Ave neighs/atom = 173.84750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.992604667029, Press = 15.1945170060795
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17492.824   -17492.824   -17651.426   -17651.426     306.8274     306.8274    43594.115    43594.115    572.75884    572.75884 
    8000   -17491.087   -17491.087   -17644.471   -17644.471    296.73105    296.73105    43584.494    43584.494    740.32738    740.32738 
Loop time of 28.5325 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.028 ns/day, 7.926 hours/ns, 35.048 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    | 28.11      | 28.11      | 28.11      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065903   | 0.065903   | 0.065903   |   0.0 |  0.23
Output  | 7.6954e-05 | 7.6954e-05 | 7.6954e-05 |   0.0 |  0.00
Modify  | 0.30847    | 0.30847    | 0.30847    |   0.0 |  1.08
Other   |            | 0.04785    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697650.0 ave      697650 max      697650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697650
Ave neighs/atom = 174.41250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.824669942151, Press = -1.92993830081269
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17491.087   -17491.087   -17644.471   -17644.471    296.73105    296.73105    43584.494    43584.494    740.32738    740.32738 
    9000   -17489.274   -17489.274    -17641.51    -17641.51     294.5109     294.5109    43583.347    43583.347    658.96474    658.96474 
Loop time of 28.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.021 ns/day, 7.946 hours/ns, 34.960 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    | 28.175     | 28.175     | 28.175     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066911   | 0.066911   | 0.066911   |   0.0 |  0.23
Output  | 8.3198e-05 | 8.3198e-05 | 8.3198e-05 |   0.0 |  0.00
Modify  | 0.31378    | 0.31378    | 0.31378    |   0.0 |  1.10
Other   |            | 0.04817    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696386.0 ave      696386 max      696386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696386
Ave neighs/atom = 174.09650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.825621670777, Press = -2.91535741173564
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17489.274   -17489.274    -17641.51    -17641.51     294.5109     294.5109    43583.347    43583.347    658.96474    658.96474 
   10000    -17489.43    -17489.43   -17644.438   -17644.438    299.87259    299.87259    43585.012    43585.012    743.38218    743.38218 
Loop time of 28.7795 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.994 hours/ns, 34.747 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    | 28.347     | 28.347     | 28.347     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067442   | 0.067442   | 0.067442   |   0.0 |  0.23
Output  | 0.00010314 | 0.00010314 | 0.00010314 |   0.0 |  0.00
Modify  | 0.31721    | 0.31721    | 0.31721    |   0.0 |  1.10
Other   |            | 0.04822    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696730.0 ave      696730 max      696730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696730
Ave neighs/atom = 174.18250
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 = 292.702917175271, Press = -5.77207138703167
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17489.43    -17489.43   -17644.438   -17644.438    299.87259    299.87259    43585.012    43585.012    743.38218    743.38218 
   11000   -17499.708   -17499.708     -17645.4     -17645.4    281.85208    281.85208    43613.289    43613.289    -446.7979    -446.7979 
Loop time of 28.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.016 ns/day, 7.958 hours/ns, 34.906 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    | 28.219     | 28.219     | 28.219     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066962   | 0.066962   | 0.066962   |   0.0 |  0.23
Output  | 0.00010856 | 0.00010856 | 0.00010856 |   0.0 |  0.00
Modify  | 0.31494    | 0.31494    | 0.31494    |   0.0 |  1.10
Other   |            | 0.0479     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696594.0 ave      696594 max      696594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696594
Ave neighs/atom = 174.14850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.6400116382, Press = -9.61307272526775
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17499.708   -17499.708     -17645.4     -17645.4    281.85208    281.85208    43613.289    43613.289    -446.7979    -446.7979 
   12000     -17489.4     -17489.4   -17644.283   -17644.283    299.63211    299.63211    43658.133    43658.133    -2102.889    -2102.889 
Loop time of 28.7768 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.994 hours/ns, 34.750 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    | 28.345     | 28.345     | 28.345     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066262   | 0.066262   | 0.066262   |   0.0 |  0.23
Output  | 9.9604e-05 | 9.9604e-05 | 9.9604e-05 |   0.0 |  0.00
Modify  | 0.31662    | 0.31662    | 0.31662    |   0.0 |  1.10
Other   |            | 0.04831    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696162.0 ave      696162 max      696162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696162
Ave neighs/atom = 174.04050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.472676788784, Press = -3.33810635567596
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -17489.4     -17489.4   -17644.283   -17644.283    299.63211    299.63211    43658.133    43658.133    -2102.889    -2102.889 
   13000   -17494.963   -17494.963   -17645.207   -17645.207    290.65833    290.65833    43636.429    43636.429   -1304.7985   -1304.7985 
Loop time of 28.5287 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.029 ns/day, 7.925 hours/ns, 35.052 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    | 28.104     | 28.104     | 28.104     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065432   | 0.065432   | 0.065432   |   0.0 |  0.23
Output  | 9.6837e-05 | 9.6837e-05 | 9.6837e-05 |   0.0 |  0.00
Modify  | 0.31337    | 0.31337    | 0.31337    |   0.0 |  1.10
Other   |            | 0.04628    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695622.0 ave      695622 max      695622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695622
Ave neighs/atom = 173.90550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.426718420913, Press = 2.10550865933503
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17494.963   -17494.963   -17645.207   -17645.207    290.65833    290.65833    43636.429    43636.429   -1304.7985   -1304.7985 
   14000   -17491.373   -17491.373   -17643.415   -17643.415     294.1361     294.1361     43592.28     43592.28    399.91705    399.91705 
Loop time of 27.6467 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.171 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    | 27.245     | 27.245     | 27.245     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062553   | 0.062553   | 0.062553   |   0.0 |  0.23
Output  | 7.5868e-05 | 7.5868e-05 | 7.5868e-05 |   0.0 |  0.00
Modify  | 0.29544    | 0.29544    | 0.29544    |   0.0 |  1.07
Other   |            | 0.04363    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695850.0 ave      695850 max      695850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695850
Ave neighs/atom = 173.96250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.439654631757, Press = 2.93087381679478
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17491.373   -17491.373   -17643.415   -17643.415     294.1361     294.1361     43592.28     43592.28    399.91705    399.91705 
   15000   -17492.051   -17492.051   -17639.735   -17639.735    285.70374    285.70374    43595.766    43595.766    71.392221    71.392221 
Loop time of 27.5485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.652 hours/ns, 36.300 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    | 27.149     | 27.149     | 27.149     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062423   | 0.062423   | 0.062423   |   0.0 |  0.23
Output  | 9.7751e-05 | 9.7751e-05 | 9.7751e-05 |   0.0 |  0.00
Modify  | 0.29292    | 0.29292    | 0.29292    |   0.0 |  1.06
Other   |            | 0.04362    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696756.0 ave      696756 max      696756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696756
Ave neighs/atom = 174.18900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.487364480051, Press = -1.23660817859279
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17492.051   -17492.051   -17639.735   -17639.735    285.70374    285.70374    43595.766    43595.766    71.392221    71.392221 
   16000   -17494.779   -17494.779   -17648.548   -17648.548    297.47612    297.47612    43596.154    43596.154    338.65401    338.65401 
Loop time of 28.1519 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.069 ns/day, 7.820 hours/ns, 35.522 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    | 27.734     | 27.734     | 27.734     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064729   | 0.064729   | 0.064729   |   0.0 |  0.23
Output  | 0.00010116 | 0.00010116 | 0.00010116 |   0.0 |  0.00
Modify  | 0.30784    | 0.30784    | 0.30784    |   0.0 |  1.09
Other   |            | 0.04554    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696002.0 ave      696002 max      696002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696002
Ave neighs/atom = 174.00050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.630119826907, Press = -1.69986697787894
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17494.779   -17494.779   -17648.548   -17648.548    297.47612    297.47612    43596.154    43596.154    338.65401    338.65401 
   17000   -17490.221   -17490.221   -17642.582   -17642.582    294.75259    294.75259    43610.189    43610.189   -176.95681   -176.95681 
Loop time of 27.9523 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.091 ns/day, 7.765 hours/ns, 35.775 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    | 27.54      | 27.54      | 27.54      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064092   | 0.064092   | 0.064092   |   0.0 |  0.23
Output  | 7.4135e-05 | 7.4135e-05 | 7.4135e-05 |   0.0 |  0.00
Modify  | 0.30323    | 0.30323    | 0.30323    |   0.0 |  1.08
Other   |            | 0.04499    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697460.0 ave      697460 max      697460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697460
Ave neighs/atom = 174.36500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.52565790426, Press = -1.69735850891827
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17490.221   -17490.221   -17642.582   -17642.582    294.75259    294.75259    43610.189    43610.189   -176.95681   -176.95681 
   18000   -17492.059   -17492.059   -17641.831   -17641.831    289.74501    289.74501    43634.428    43634.428   -1361.4251   -1361.4251 
Loop time of 28.0604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.079 ns/day, 7.795 hours/ns, 35.637 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    | 27.646     | 27.646     | 27.646     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06432    | 0.06432    | 0.06432    |   0.0 |  0.23
Output  | 0.00010505 | 0.00010505 | 0.00010505 |   0.0 |  0.00
Modify  | 0.30541    | 0.30541    | 0.30541    |   0.0 |  1.09
Other   |            | 0.04497    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696644.0 ave      696644 max      696644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696644
Ave neighs/atom = 174.16100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.640563683171, Press = -1.49369172590205
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17492.059   -17492.059   -17641.831   -17641.831    289.74501    289.74501    43634.428    43634.428   -1361.4251   -1361.4251 
   19000   -17493.094   -17493.094    -17643.39    -17643.39    290.75819    290.75819    43603.284    43603.284   -150.81962   -150.81962 
Loop time of 27.9646 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.090 ns/day, 7.768 hours/ns, 35.760 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    | 27.553     | 27.553     | 27.553     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064021   | 0.064021   | 0.064021   |   0.0 |  0.23
Output  | 7.521e-05  | 7.521e-05  | 7.521e-05  |   0.0 |  0.00
Modify  | 0.303      | 0.303      | 0.303      |   0.0 |  1.08
Other   |            | 0.04473    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696142.0 ave      696142 max      696142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696142
Ave neighs/atom = 174.03550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.678860086733, Press = 2.45307469270843
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17493.094   -17493.094    -17643.39    -17643.39    290.75819    290.75819    43603.284    43603.284   -150.81962   -150.81962 
   20000   -17490.284   -17490.284   -17642.817   -17642.817    295.08401    295.08401    43562.296    43562.296    1588.7621    1588.7621 
Loop time of 28.1283 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.072 ns/day, 7.813 hours/ns, 35.551 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    | 27.71      | 27.71      | 27.71      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064561   | 0.064561   | 0.064561   |   0.0 |  0.23
Output  | 0.00010711 | 0.00010711 | 0.00010711 |   0.0 |  0.00
Modify  | 0.30701    | 0.30701    | 0.30701    |   0.0 |  1.09
Other   |            | 0.04618    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696384.0 ave      696384 max      696384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696384
Ave neighs/atom = 174.09600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.663552383241, Press = 0.920256126137596
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17490.284   -17490.284   -17642.817   -17642.817    295.08401    295.08401    43562.296    43562.296    1588.7621    1588.7621 
   21000   -17491.832   -17491.832   -17642.697   -17642.697    291.85838    291.85838    43549.533    43549.533    1904.8592    1904.8592 
Loop time of 27.7965 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.108 ns/day, 7.721 hours/ns, 35.976 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    | 27.389     | 27.389     | 27.389     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063169   | 0.063169   | 0.063169   |   0.0 |  0.23
Output  | 7.4917e-05 | 7.4917e-05 | 7.4917e-05 |   0.0 |  0.00
Modify  | 0.30016    | 0.30016    | 0.30016    |   0.0 |  1.08
Other   |            | 0.04419    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696764.0 ave      696764 max      696764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696764
Ave neighs/atom = 174.19100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.73838285657, Press = -2.39912343720066
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17491.832   -17491.832   -17642.697   -17642.697    291.85838    291.85838    43549.533    43549.533    1904.8592    1904.8592 
   22000   -17493.332   -17493.332   -17644.096   -17644.096    291.66416    291.66416     43605.47     43605.47     -113.351     -113.351 
Loop time of 27.8994 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.097 ns/day, 7.750 hours/ns, 35.843 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    | 27.487     | 27.487     | 27.487     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063764   | 0.063764   | 0.063764   |   0.0 |  0.23
Output  | 0.00010664 | 0.00010664 | 0.00010664 |   0.0 |  0.00
Modify  | 0.30307    | 0.30307    | 0.30307    |   0.0 |  1.09
Other   |            | 0.04503    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697022.0 ave      697022 max      697022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697022
Ave neighs/atom = 174.25550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.624438847477, Press = -3.29002381478959
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17493.332   -17493.332   -17644.096   -17644.096    291.66416    291.66416     43605.47     43605.47     -113.351     -113.351 
   23000   -17492.592   -17492.592   -17644.931   -17644.931    294.71032    294.71032     43623.05     43623.05   -783.05073   -783.05073 
Loop time of 28.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.073 ns/day, 7.811 hours/ns, 35.564 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    | 27.693     | 27.693     | 27.693     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066607   | 0.066607   | 0.066607   |   0.0 |  0.24
Output  | 0.00010428 | 0.00010428 | 0.00010428 |   0.0 |  0.00
Modify  | 0.30767    | 0.30767    | 0.30767    |   0.0 |  1.09
Other   |            | 0.0509     |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696182.0 ave      696182 max      696182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696182
Ave neighs/atom = 174.04550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.627888611737, Press = -1.28534167223497
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17492.592   -17492.592   -17644.931   -17644.931    294.71032    294.71032     43623.05     43623.05   -783.05073   -783.05073 
   24000    -17489.67    -17489.67   -17639.144   -17639.144    289.16698    289.16698    43616.615    43616.615   -641.68629   -641.68629 
Loop time of 28.4187 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.894 hours/ns, 35.188 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    | 27.979     | 27.979     | 27.979     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068751   | 0.068751   | 0.068751   |   0.0 |  0.24
Output  | 0.00012039 | 0.00012039 | 0.00012039 |   0.0 |  0.00
Modify  | 0.31983    | 0.31983    | 0.31983    |   0.0 |  1.13
Other   |            | 0.05134    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696156.0 ave      696156 max      696156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696156
Ave neighs/atom = 174.03900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.689967133988, Press = -0.170509979373852
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17489.67    -17489.67   -17639.144   -17639.144    289.16698    289.16698    43616.615    43616.615   -641.68629   -641.68629 
   25000   -17491.147   -17491.147   -17641.797   -17641.797    291.44258    291.44258    43602.335    43602.335   -69.111243   -69.111243 
Loop time of 27.7562 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.113 ns/day, 7.710 hours/ns, 36.028 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    | 27.35      | 27.35      | 27.35      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06295    | 0.06295    | 0.06295    |   0.0 |  0.23
Output  | 0.00010375 | 0.00010375 | 0.00010375 |   0.0 |  0.00
Modify  | 0.29859    | 0.29859    | 0.29859    |   0.0 |  1.08
Other   |            | 0.04463    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695524.0 ave      695524 max      695524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695524
Ave neighs/atom = 173.88100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.705211362964, Press = -0.55200827640918
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17491.147   -17491.147   -17641.797   -17641.797    291.44258    291.44258    43602.335    43602.335   -69.111243   -69.111243 
   26000   -17495.873   -17495.873   -17645.816   -17645.816    290.07428    290.07428    43590.159    43590.159    278.94633    278.94633 
Loop time of 26.8876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.213 ns/day, 7.469 hours/ns, 37.192 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    | 26.511     | 26.511     | 26.511     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059721   | 0.059721   | 0.059721   |   0.0 |  0.22
Output  | 7.1283e-05 | 7.1283e-05 | 7.1283e-05 |   0.0 |  0.00
Modify  | 0.27488    | 0.27488    | 0.27488    |   0.0 |  1.02
Other   |            | 0.04144    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696430.0 ave      696430 max      696430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696430
Ave neighs/atom = 174.10750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.679754844623, Press = -0.715530654576943
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17495.873   -17495.873   -17645.816   -17645.816    290.07428    290.07428    43590.159    43590.159    278.94633    278.94633 
   27000    -17486.36    -17486.36   -17642.816   -17642.816    302.67295    302.67295    43600.902    43600.902    135.29152    135.29152 
Loop time of 27.1854 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.178 ns/day, 7.551 hours/ns, 36.784 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    | 26.799     | 26.799     | 26.799     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061024   | 0.061024   | 0.061024   |   0.0 |  0.22
Output  | 0.00010242 | 0.00010242 | 0.00010242 |   0.0 |  0.00
Modify  | 0.28391    | 0.28391    | 0.28391    |   0.0 |  1.04
Other   |            | 0.04151    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696618.0 ave      696618 max      696618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696618
Ave neighs/atom = 174.15450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.674233052676, Press = -1.2131517666843
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17486.36    -17486.36   -17642.816   -17642.816    302.67295    302.67295    43600.902    43600.902    135.29152    135.29152 
   28000   -17492.689   -17492.689    -17641.07    -17641.07    287.05296    287.05296    43601.665    43601.665   -9.0274309   -9.0274309 
Loop time of 27.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.173 ns/day, 7.563 hours/ns, 36.727 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    | 26.839     | 26.839     | 26.839     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061608   | 0.061608   | 0.061608   |   0.0 |  0.23
Output  | 0.00010985 | 0.00010985 | 0.00010985 |   0.0 |  0.00
Modify  | 0.28602    | 0.28602    | 0.28602    |   0.0 |  1.05
Other   |            | 0.04174    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696412.0 ave      696412 max      696412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696412
Ave neighs/atom = 174.10300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.735675356225, Press = -1.26740241661199
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17492.689   -17492.689    -17641.07    -17641.07    287.05296    287.05296    43601.665    43601.665   -9.0274309   -9.0274309 
   29000   -17489.994   -17489.994   -17641.534   -17641.534    293.16554    293.16554    43625.478    43625.478   -825.51134   -825.51134 
Loop time of 27.3484 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.159 ns/day, 7.597 hours/ns, 36.565 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    | 26.953     | 26.953     | 26.953     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062059   | 0.062059   | 0.062059   |   0.0 |  0.23
Output  | 0.00010145 | 0.00010145 | 0.00010145 |   0.0 |  0.00
Modify  | 0.29033    | 0.29033    | 0.29033    |   0.0 |  1.06
Other   |            | 0.0425     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696016.0 ave      696016 max      696016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696016
Ave neighs/atom = 174.00400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.802591391554, Press = -1.40166702288432
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17489.994   -17489.994   -17641.534   -17641.534    293.16554    293.16554    43625.478    43625.478   -825.51134   -825.51134 
   30000   -17495.332   -17495.332   -17646.801   -17646.801    293.02608    293.02608     43614.72     43614.72   -503.35353   -503.35353 
Loop time of 27.3231 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.162 ns/day, 7.590 hours/ns, 36.599 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    | 26.932     | 26.932     | 26.932     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061684   | 0.061684   | 0.061684   |   0.0 |  0.23
Output  | 6.9913e-05 | 6.9913e-05 | 6.9913e-05 |   0.0 |  0.00
Modify  | 0.28762    | 0.28762    | 0.28762    |   0.0 |  1.05
Other   |            | 0.04203    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695860.0 ave      695860 max      695860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695860
Ave neighs/atom = 173.96500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.76288185128, Press = 0.476663390393686
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17495.332   -17495.332   -17646.801   -17646.801    293.02608    293.02608     43614.72     43614.72   -503.35353   -503.35353 
   31000   -17492.011   -17492.011    -17641.59    -17641.59    289.37153    289.37153    43570.552    43570.552    1218.6711    1218.6711 
Loop time of 27.174 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.180 ns/day, 7.548 hours/ns, 36.800 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    | 26.787     | 26.787     | 26.787     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061298   | 0.061298   | 0.061298   |   0.0 |  0.23
Output  | 0.00010388 | 0.00010388 | 0.00010388 |   0.0 |  0.00
Modify  | 0.28392    | 0.28392    | 0.28392    |   0.0 |  1.04
Other   |            | 0.0415     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696638.0 ave      696638 max      696638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696638
Ave neighs/atom = 174.15950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.814182417852, Press = 0.735633950752505
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17492.011   -17492.011    -17641.59    -17641.59    289.37153    289.37153    43570.552    43570.552    1218.6711    1218.6711 
   32000   -17486.236   -17486.236   -17640.063   -17640.063    297.58864    297.58864    43549.064    43549.064    1943.6237    1943.6237 
Loop time of 27.4375 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.149 ns/day, 7.622 hours/ns, 36.446 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    | 27.042     | 27.042     | 27.042     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061787   | 0.061787   | 0.061787   |   0.0 |  0.23
Output  | 0.00010261 | 0.00010261 | 0.00010261 |   0.0 |  0.00
Modify  | 0.29064    | 0.29064    | 0.29064    |   0.0 |  1.06
Other   |            | 0.04261    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696560.0 ave      696560 max      696560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696560
Ave neighs/atom = 174.14000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.860588416379, Press = -1.71252534695173
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17486.236   -17486.236   -17640.063   -17640.063    297.58864    297.58864    43549.064    43549.064    1943.6237    1943.6237 
   33000   -17492.142   -17492.142   -17644.939   -17644.939    295.59644    295.59644    43607.033    43607.033   -166.63616   -166.63616 
Loop time of 27.1495 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.182 ns/day, 7.542 hours/ns, 36.833 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    | 26.761     | 26.761     | 26.761     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061091   | 0.061091   | 0.061091   |   0.0 |  0.23
Output  | 0.00010556 | 0.00010556 | 0.00010556 |   0.0 |  0.00
Modify  | 0.28512    | 0.28512    | 0.28512    |   0.0 |  1.05
Other   |            | 0.0425     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696634.0 ave      696634 max      696634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696634
Ave neighs/atom = 174.15850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.901487896935, Press = -2.8822700094962
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17492.142   -17492.142   -17644.939   -17644.939    295.59644    295.59644    43607.033    43607.033   -166.63616   -166.63616 
   34000   -17492.233   -17492.233   -17646.982   -17646.982    299.37283    299.37283    43630.271    43630.271   -988.40982   -988.40982 
Loop time of 26.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.207 ns/day, 7.483 hours/ns, 37.122 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    | 26.56      | 26.56      | 26.56      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060011   | 0.060011   | 0.060011   |   0.0 |  0.22
Output  | 0.0001003  | 0.0001003  | 0.0001003  |   0.0 |  0.00
Modify  | 0.2774     | 0.2774     | 0.2774     |   0.0 |  1.03
Other   |            | 0.04078    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696246.0 ave      696246 max      696246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696246
Ave neighs/atom = 174.06150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.918429502997, Press = -1.08745537204543
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17492.233   -17492.233   -17646.982   -17646.982    299.37283    299.37283    43630.271    43630.271   -988.40982   -988.40982 
   35000   -17491.867   -17491.867   -17642.111   -17642.111    290.65866    290.65866    43608.808    43608.808   -178.71261   -178.71261 
Loop time of 27.3184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.163 ns/day, 7.588 hours/ns, 36.605 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    | 26.928     | 26.928     | 26.928     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06131    | 0.06131    | 0.06131    |   0.0 |  0.22
Output  | 0.00010459 | 0.00010459 | 0.00010459 |   0.0 |  0.00
Modify  | 0.28743    | 0.28743    | 0.28743    |   0.0 |  1.05
Other   |            | 0.04146    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696764.0 ave      696764 max      696764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696764
Ave neighs/atom = 174.19100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.942194052165, Press = -0.260523698590201
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17491.867   -17491.867   -17642.111   -17642.111    290.65866    290.65866    43608.808    43608.808   -178.71261   -178.71261 
   36000   -17492.886   -17492.886    -17644.33    -17644.33    292.97819    292.97819    43594.789    43594.789    348.16489    348.16489 
Loop time of 27.2641 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.169 ns/day, 7.573 hours/ns, 36.678 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    | 26.874     | 26.874     | 26.874     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061373   | 0.061373   | 0.061373   |   0.0 |  0.23
Output  | 0.00010645 | 0.00010645 | 0.00010645 |   0.0 |  0.00
Modify  | 0.28675    | 0.28675    | 0.28675    |   0.0 |  1.05
Other   |            | 0.04165    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696036.0 ave      696036 max      696036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696036
Ave neighs/atom = 174.00900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.931362131233, Press = -0.0966994770183895
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17492.886   -17492.886    -17644.33    -17644.33    292.97819    292.97819    43594.789    43594.789    348.16489    348.16489 
   37000   -17489.849   -17489.849   -17642.285   -17642.285    294.89862    294.89862        43553        43553    1964.8826    1964.8826 
Loop time of 27.7283 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.116 ns/day, 7.702 hours/ns, 36.064 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    | 27.324     | 27.324     | 27.324     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062901   | 0.062901   | 0.062901   |   0.0 |  0.23
Output  | 0.0001032  | 0.0001032  | 0.0001032  |   0.0 |  0.00
Modify  | 0.29713    | 0.29713    | 0.29713    |   0.0 |  1.07
Other   |            | 0.04379    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696832.0 ave      696832 max      696832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696832
Ave neighs/atom = 174.20800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.899827564542, Press = -0.229790451154792
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17489.849   -17489.849   -17642.285   -17642.285    294.89862    294.89862        43553        43553    1964.8826    1964.8826 
   38000   -17491.279   -17491.279   -17642.383   -17642.383    292.32159    292.32159    43564.679    43564.679    1469.6001    1469.6001 
Loop time of 27.8143 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.106 ns/day, 7.726 hours/ns, 35.953 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    | 27.407     | 27.407     | 27.407     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063281   | 0.063281   | 0.063281   |   0.0 |  0.23
Output  | 0.00010258 | 0.00010258 | 0.00010258 |   0.0 |  0.00
Modify  | 0.29904    | 0.29904    | 0.29904    |   0.0 |  1.08
Other   |            | 0.04467    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696638.0 ave      696638 max      696638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696638
Ave neighs/atom = 174.15950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.877481812951, Press = -2.42933860316379
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17491.279   -17491.279   -17642.383   -17642.383    292.32159    292.32159    43564.679    43564.679    1469.6001    1469.6001 
   39000   -17489.434   -17489.434   -17641.073   -17641.073    293.35705    293.35705    43635.532    43635.532   -1265.8501   -1265.8501 
Loop time of 27.4036 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.153 ns/day, 7.612 hours/ns, 36.492 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    | 27.011     | 27.011     | 27.011     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061676   | 0.061676   | 0.061676   |   0.0 |  0.23
Output  | 0.00010239 | 0.00010239 | 0.00010239 |   0.0 |  0.00
Modify  | 0.28855    | 0.28855    | 0.28855    |   0.0 |  1.05
Other   |            | 0.04224    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696440.0 ave      696440 max      696440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696440
Ave neighs/atom = 174.11000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.93974815048, Press = -2.04701773147485
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17489.434   -17489.434   -17641.073   -17641.073    293.35705    293.35705    43635.532    43635.532   -1265.8501   -1265.8501 
   40000   -17489.284   -17489.284   -17639.873   -17639.873    291.32478    291.32478    43643.531    43643.531   -1674.9673   -1674.9673 
Loop time of 27.1062 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.187 ns/day, 7.529 hours/ns, 36.892 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    | 26.727     | 26.727     | 26.727     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060525   | 0.060525   | 0.060525   |   0.0 |  0.22
Output  | 0.0001022  | 0.0001022  | 0.0001022  |   0.0 |  0.00
Modify  | 0.27836    | 0.27836    | 0.27836    |   0.0 |  1.03
Other   |            | 0.04031    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696078.0 ave      696078 max      696078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696078
Ave neighs/atom = 174.01950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.966377581854, Press = -0.222536289509676
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17489.284   -17489.284   -17639.873   -17639.873    291.32478    291.32478    43643.531    43643.531   -1674.9673   -1674.9673 
   41000    -17493.78    -17493.78   -17641.737   -17641.737    286.23385    286.23385    43599.148    43599.148    139.66338    139.66338 
Loop time of 27.1395 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.184 ns/day, 7.539 hours/ns, 36.847 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    | 26.759     | 26.759     | 26.759     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061382   | 0.061382   | 0.061382   |   0.0 |  0.23
Output  | 0.00022784 | 0.00022784 | 0.00022784 |   0.0 |  0.00
Modify  | 0.27925    | 0.27925    | 0.27925    |   0.0 |  1.03
Other   |            | 0.03947    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695456.0 ave      695456 max      695456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695456
Ave neighs/atom = 173.86400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01363737022, Press = 0.455370735347666
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000    -17493.78    -17493.78   -17641.737   -17641.737    286.23385    286.23385    43599.148    43599.148    139.66338    139.66338 
   42000   -17490.345   -17490.345   -17644.413   -17644.413    298.05507    298.05507    43578.445    43578.445     984.2802     984.2802 
Loop time of 27.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.656 hours/ns, 36.283 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    | 27.161     | 27.161     | 27.161     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062611   | 0.062611   | 0.062611   |   0.0 |  0.23
Output  | 0.00012755 | 0.00012755 | 0.00012755 |   0.0 |  0.00
Modify  | 0.29391    | 0.29391    | 0.29391    |   0.0 |  1.07
Other   |            | 0.04384    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696328.0 ave      696328 max      696328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696328
Ave neighs/atom = 174.08200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.017095832671, Press = -0.389808836417057
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17490.345   -17490.345   -17644.413   -17644.413    298.05507    298.05507    43578.445    43578.445     984.2802     984.2802 
   43000   -17492.492   -17492.492   -17643.129   -17643.129    291.41735    291.41735    43595.648    43595.648    289.46986    289.46986 
Loop time of 27.2876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.166 ns/day, 7.580 hours/ns, 36.647 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    | 26.899     | 26.899     | 26.899     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061411   | 0.061411   | 0.061411   |   0.0 |  0.23
Output  | 0.00010563 | 0.00010563 | 0.00010563 |   0.0 |  0.00
Modify  | 0.285      | 0.285      | 0.285      |   0.0 |  1.04
Other   |            | 0.04176    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696720.0 ave      696720 max      696720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696720
Ave neighs/atom = 174.18000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.009865725126, Press = -0.468930647602268
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17492.492   -17492.492   -17643.129   -17643.129    291.41735    291.41735    43595.648    43595.648    289.46986    289.46986 
   44000   -17489.289   -17489.289   -17641.271   -17641.271    294.01869    294.01869    43598.153    43598.153    122.02634    122.02634 
Loop time of 27.7613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.112 ns/day, 7.711 hours/ns, 36.021 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    | 27.354     | 27.354     | 27.354     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063454   | 0.063454   | 0.063454   |   0.0 |  0.23
Output  | 0.00010284 | 0.00010284 | 0.00010284 |   0.0 |  0.00
Modify  | 0.299      | 0.299      | 0.299      |   0.0 |  1.08
Other   |            | 0.04464    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696636.0 ave      696636 max      696636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696636
Ave neighs/atom = 174.15900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01269826244, Press = -0.520037954017966
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17489.289   -17489.289   -17641.271   -17641.271    294.01869    294.01869    43598.153    43598.153    122.02634    122.02634 
   45000   -17494.523   -17494.523   -17644.341   -17644.341     289.8325     289.8325    43607.126    43607.126   -242.13228   -242.13228 
Loop time of 27.0462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.195 ns/day, 7.513 hours/ns, 36.974 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    | 26.665     | 26.665     | 26.665     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06057    | 0.06057    | 0.06057    |   0.0 |  0.22
Output  | 0.00011293 | 0.00011293 | 0.00011293 |   0.0 |  0.00
Modify  | 0.27895    | 0.27895    | 0.27895    |   0.0 |  1.03
Other   |            | 0.04139    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696182.0 ave      696182 max      696182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696182
Ave neighs/atom = 174.04550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.007029680443, Press = -0.779852790481642
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17494.523   -17494.523   -17644.341   -17644.341     289.8325     289.8325    43607.126    43607.126   -242.13228   -242.13228 
   46000   -17488.962   -17488.962   -17642.836   -17642.836    297.68003    297.68003    43611.261    43611.261   -303.23118   -303.23118 
Loop time of 27.6186 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.128 ns/day, 7.672 hours/ns, 36.208 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    | 27.216     | 27.216     | 27.216     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062991   | 0.062991   | 0.062991   |   0.0 |  0.23
Output  | 0.00021496 | 0.00021496 | 0.00021496 |   0.0 |  0.00
Modify  | 0.29508    | 0.29508    | 0.29508    |   0.0 |  1.07
Other   |            | 0.04434    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696188.0 ave      696188 max      696188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696188
Ave neighs/atom = 174.04700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.003336952178, Press = -0.363455873290805
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 = 10 10 10
  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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17488.962   -17488.962   -17642.836   -17642.836    297.68003    297.68003    43611.261    43611.261   -303.23118   -303.23118 
   47000   -17487.788   -17487.788   -17639.175   -17639.175    292.86979    292.86979    43606.465    43606.465   -243.63221   -243.63221 
Loop time of 27.5479 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.652 hours/ns, 36.300 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    | 27.147     | 27.147     | 27.147     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062576   | 0.062576   | 0.062576   |   0.0 |  0.23
Output  | 0.00010319 | 0.00010319 | 0.00010319 |   0.0 |  0.00
Modify  | 0.29479    | 0.29479    | 0.29479    |   0.0 |  1.07
Other   |            | 0.04364    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696270.0 ave      696270 max      696270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696270
Ave neighs/atom = 174.06750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43601.8710828959

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0