# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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 (35.200000 35.200000 35.200000)
  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 (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.004 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_StollerTammBeland_2016_Ni__MO_103383163946_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 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_103383163946_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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.209    43614.209    3457.8267    3457.8267 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63397    274.63397    43886.691    43886.691     622.4175     622.4175 
Loop time of 86.5526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.998 ns/day, 24.042 hours/ns, 11.554 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.576     | 85.576     | 85.576     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19842    | 0.19842    | 0.19842    |   0.0 |  0.23
Output  | 0.00022423 | 0.00022423 | 0.00022423 |   0.0 |  0.00
Modify  | 0.67498    | 0.67498    | 0.67498    |   0.0 |  0.78
Other   |            | 0.103      |            |       |  0.12

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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63397    274.63397    43886.691    43886.691     622.4175     622.4175 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80813    257.80813    43921.746    43921.746   -1276.5003   -1276.5003 
Loop time of 88.3938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.554 hours/ns, 11.313 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.429     | 87.429     | 87.429     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19483    | 0.19483    | 0.19483    |   0.0 |  0.22
Output  | 0.00027037 | 0.00027037 | 0.00027037 |   0.0 |  0.00
Modify  | 0.66626    | 0.66626    | 0.66626    |   0.0 |  0.75
Other   |            | 0.1036     |            |       |  0.12

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:      900604.0 ave      900604 max      900604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900604
Ave neighs/atom = 225.15100
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80813    257.80813    43921.746    43921.746   -1276.5003   -1276.5003 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07491    280.07491    43916.995    43916.995   -1099.1072   -1099.1072 
Loop time of 90.1231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.959 ns/day, 25.034 hours/ns, 11.096 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    | 89.147     | 89.147     | 89.147     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19519    | 0.19519    | 0.19519    |   0.0 |  0.22
Output  | 0.00021486 | 0.00021486 | 0.00021486 |   0.0 |  0.00
Modify  | 0.67713    | 0.67713    | 0.67713    |   0.0 |  0.75
Other   |            | 0.1034     |            |       |  0.11

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:      900290.0 ave      900290 max      900290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900290
Ave neighs/atom = 225.07250
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07491    280.07491    43916.995    43916.995   -1099.1072   -1099.1072 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16886    276.16886    43877.865    43877.865    644.54068    644.54068 
Loop time of 89.1611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.767 hours/ns, 11.216 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    | 88.194     | 88.194     | 88.194     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19298    | 0.19298    | 0.19298    |   0.0 |  0.22
Output  | 0.00021013 | 0.00021013 | 0.00021013 |   0.0 |  0.00
Modify  | 0.67067    | 0.67067    | 0.67067    |   0.0 |  0.75
Other   |            | 0.1033     |            |       |  0.12

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:      899754.0 ave      899754 max      899754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899754
Ave neighs/atom = 224.93850
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16886    276.16886    43877.865    43877.865    644.54068    644.54068 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00739    272.00739    43886.088    43886.088   -41.272906   -41.272906 
Loop time of 88.4181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.977 ns/day, 24.561 hours/ns, 11.310 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.453     | 87.453     | 87.453     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19303    | 0.19303    | 0.19303    |   0.0 |  0.22
Output  | 0.00018044 | 0.00018044 | 0.00018044 |   0.0 |  0.00
Modify  | 0.66927    | 0.66927    | 0.66927    |   0.0 |  0.76
Other   |            | 0.1031     |            |       |  0.12

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:      900800.0 ave      900800 max      900800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900800
Ave neighs/atom = 225.20000
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 = 271.580429651021, Press = 394.875812394728
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00739    272.00739    43886.088    43886.088   -41.272906   -41.272906 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61183    275.61183    43932.612    43932.612   -1568.9797   -1568.9797 
Loop time of 89.7117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.920 hours/ns, 11.147 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    | 88.722     | 88.722     | 88.722     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19384    | 0.19384    | 0.19384    |   0.0 |  0.22
Output  | 0.00018055 | 0.00018055 | 0.00018055 |   0.0 |  0.00
Modify  | 0.69303    | 0.69303    | 0.69303    |   0.0 |  0.77
Other   |            | 0.1026     |            |       |  0.11

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:      900290.0 ave      900290 max      900290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900290
Ave neighs/atom = 225.07250
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 = 272.786675811133, Press = 31.9538724535948
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61183    275.61183    43932.612    43932.612   -1568.9797   -1568.9797 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06514    271.06514    43928.864    43928.864   -1756.5089   -1756.5089 
Loop time of 88.8352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.676 hours/ns, 11.257 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    | 87.84      | 87.84      | 87.84      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19447    | 0.19447    | 0.19447    |   0.0 |  0.22
Output  | 0.00018302 | 0.00018302 | 0.00018302 |   0.0 |  0.00
Modify  | 0.69681    | 0.69681    | 0.69681    |   0.0 |  0.78
Other   |            | 0.1037     |            |       |  0.12

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:      900204.0 ave      900204 max      900204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900204
Ave neighs/atom = 225.05100
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 = 273.014964066956, Press = -13.1224507470439
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06514    271.06514    43928.864    43928.864   -1756.5089   -1756.5089 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88398    272.88398    43868.295    43868.295    949.82681    949.82681 
Loop time of 89.6811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.911 hours/ns, 11.151 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    | 88.689     | 88.689     | 88.689     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19499    | 0.19499    | 0.19499    |   0.0 |  0.22
Output  | 0.00017332 | 0.00017332 | 0.00017332 |   0.0 |  0.00
Modify  | 0.69442    | 0.69442    | 0.69442    |   0.0 |  0.77
Other   |            | 0.1026     |            |       |  0.11

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:      900224.0 ave      900224 max      900224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900224
Ave neighs/atom = 225.05600
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 = 272.979831933963, Press = -4.94084454081961
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88398    272.88398    43868.295    43868.295    949.82681    949.82681 
    9000   -17519.153   -17519.153   -17659.419   -17659.419    271.35464    271.35464    43857.661    43857.661    1111.3401    1111.3401 
Loop time of 88.6757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.632 hours/ns, 11.277 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    | 87.686     | 87.686     | 87.686     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19405    | 0.19405    | 0.19405    |   0.0 |  0.22
Output  | 0.00017558 | 0.00017558 | 0.00017558 |   0.0 |  0.00
Modify  | 0.69238    | 0.69238    | 0.69238    |   0.0 |  0.78
Other   |            | 0.1034     |            |       |  0.12

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:      900734.0 ave      900734 max      900734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900734
Ave neighs/atom = 225.18350
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 = 272.70447062651, Press = 8.15060530286133
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17519.153   -17519.153   -17659.419   -17659.419    271.35464    271.35464    43857.661    43857.661    1111.3401    1111.3401 
   10000   -17513.506   -17513.506   -17655.601   -17655.601     274.8929     274.8929    43891.752    43891.752   -65.057712   -65.057712 
Loop time of 89.3547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.821 hours/ns, 11.191 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    | 88.364     | 88.364     | 88.364     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19419    | 0.19419    | 0.19419    |   0.0 |  0.22
Output  | 0.00017505 | 0.00017505 | 0.00017505 |   0.0 |  0.00
Modify  | 0.69403    | 0.69403    | 0.69403    |   0.0 |  0.78
Other   |            | 0.1022     |            |       |  0.11

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:      900442.0 ave      900442 max      900442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900442
Ave neighs/atom = 225.11050
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 = 272.509074888546, Press = 5.69553958863527
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17513.506   -17513.506   -17655.601   -17655.601     274.8929     274.8929    43891.752    43891.752   -65.057712   -65.057712 
   11000    -17517.31    -17517.31   -17656.648   -17656.648    269.55949    269.55949    43888.785    43888.785   -26.674307   -26.674307 
Loop time of 88.2009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.500 hours/ns, 11.338 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    | 87.214     | 87.214     | 87.214     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19399    | 0.19399    | 0.19399    |   0.0 |  0.22
Output  | 0.00017441 | 0.00017441 | 0.00017441 |   0.0 |  0.00
Modify  | 0.68962    | 0.68962    | 0.68962    |   0.0 |  0.78
Other   |            | 0.1027     |            |       |  0.12

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:      900498.0 ave      900498 max      900498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900498
Ave neighs/atom = 225.12450
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 = 272.470234968207, Press = 2.29810292389116
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17517.31    -17517.31   -17656.648   -17656.648    269.55949    269.55949    43888.785    43888.785   -26.674307   -26.674307 
   12000   -17513.322   -17513.322   -17658.353   -17658.353    280.57205    280.57205    43885.574    43885.574     125.0952     125.0952 
Loop time of 88.6794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.633 hours/ns, 11.277 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    | 87.692     | 87.692     | 87.692     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19483    | 0.19483    | 0.19483    |   0.0 |  0.22
Output  | 0.00027443 | 0.00027443 | 0.00027443 |   0.0 |  0.00
Modify  | 0.68979    | 0.68979    | 0.68979    |   0.0 |  0.78
Other   |            | 0.103      |            |       |  0.12

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:      900220.0 ave      900220 max      900220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900220
Ave neighs/atom = 225.05500
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 = 272.29710383935, Press = 2.68681581004395
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17513.322   -17513.322   -17658.353   -17658.353    280.57205    280.57205    43885.574    43885.574     125.0952     125.0952 
   13000   -17513.893   -17513.893   -17657.144   -17657.144    277.12723    277.12723    43881.985    43881.985    487.15741    487.15741 
Loop time of 88.3635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.545 hours/ns, 11.317 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    | 87.376     | 87.376     | 87.376     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19638    | 0.19638    | 0.19638    |   0.0 |  0.22
Output  | 0.00017806 | 0.00017806 | 0.00017806 |   0.0 |  0.00
Modify  | 0.68844    | 0.68844    | 0.68844    |   0.0 |  0.78
Other   |            | 0.1023     |            |       |  0.12

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:      900172.0 ave      900172 max      900172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900172
Ave neighs/atom = 225.04300
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 = 272.363407952992, Press = 4.25963726325183
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17513.893   -17513.893   -17657.144   -17657.144    277.12723    277.12723    43881.985    43881.985    487.15741    487.15741 
   14000   -17513.499   -17513.499   -17658.334   -17658.334    280.19303    280.19303    43912.395    43912.395   -809.61974   -809.61974 
Loop time of 89.5707 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.965 ns/day, 24.881 hours/ns, 11.164 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    | 88.577     | 88.577     | 88.577     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19479    | 0.19479    | 0.19479    |   0.0 |  0.22
Output  | 0.00017826 | 0.00017826 | 0.00017826 |   0.0 |  0.00
Modify  | 0.69582    | 0.69582    | 0.69582    |   0.0 |  0.78
Other   |            | 0.1031     |            |       |  0.12

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:      900216.0 ave      900216 max      900216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900216
Ave neighs/atom = 225.05400
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 = 272.491360158898, Press = 3.155113779579
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17513.499   -17513.499   -17658.334   -17658.334    280.19303    280.19303    43912.395    43912.395   -809.61974   -809.61974 
   15000   -17512.767   -17512.767   -17656.579   -17656.579    278.21465    278.21465    43927.539    43927.539   -1374.3071   -1374.3071 
Loop time of 89.2638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.795 hours/ns, 11.203 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    | 88.28      | 88.28      | 88.28      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19347    | 0.19347    | 0.19347    |   0.0 |  0.22
Output  | 0.00044557 | 0.00044557 | 0.00044557 |   0.0 |  0.00
Modify  | 0.68693    | 0.68693    | 0.68693    |   0.0 |  0.77
Other   |            | 0.1027     |            |       |  0.12

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:      899922.0 ave      899922 max      899922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899922
Ave neighs/atom = 224.98050
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 = 272.728842208364, Press = -1.06306576495868
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17512.767   -17512.767   -17656.579   -17656.579    278.21465    278.21465    43927.539    43927.539   -1374.3071   -1374.3071 
   16000   -17515.367   -17515.367   -17655.283   -17655.283    270.67582    270.67582    43869.194    43869.194    909.44735    909.44735 
Loop time of 90.5412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.150 hours/ns, 11.045 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    | 89.543     | 89.543     | 89.543     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1977     | 0.1977     | 0.1977     |   0.0 |  0.22
Output  | 0.00022769 | 0.00022769 | 0.00022769 |   0.0 |  0.00
Modify  | 0.69739    | 0.69739    | 0.69739    |   0.0 |  0.77
Other   |            | 0.103      |            |       |  0.11

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:      899784.0 ave      899784 max      899784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899784
Ave neighs/atom = 224.94600
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 = 272.873974736204, Press = -4.00736212924432
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17515.367   -17515.367   -17655.283   -17655.283    270.67582    270.67582    43869.194    43869.194    909.44735    909.44735 
   17000   -17518.077   -17518.077   -17660.582   -17660.582    275.68582    275.68582    43828.357    43828.357    2291.0646    2291.0646 
Loop time of 88.1344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.482 hours/ns, 11.346 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.152     | 87.152     | 87.152     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19268    | 0.19268    | 0.19268    |   0.0 |  0.22
Output  | 0.00017801 | 0.00017801 | 0.00017801 |   0.0 |  0.00
Modify  | 0.68699    | 0.68699    | 0.68699    |   0.0 |  0.78
Other   |            | 0.1024     |            |       |  0.12

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:      900416.0 ave      900416 max      900416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900416
Ave neighs/atom = 225.10400
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 = 272.962350937538, Press = 2.22369076907852
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17518.077   -17518.077   -17660.582   -17660.582    275.68582    275.68582    43828.357    43828.357    2291.0646    2291.0646 
   18000   -17512.605   -17512.605    -17652.82    -17652.82    271.25518    271.25518    43885.915    43885.915    377.98587    377.98587 
Loop time of 88.5141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.587 hours/ns, 11.298 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    | 87.522     | 87.522     | 87.522     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19333    | 0.19333    | 0.19333    |   0.0 |  0.22
Output  | 0.00022633 | 0.00022633 | 0.00022633 |   0.0 |  0.00
Modify  | 0.69535    | 0.69535    | 0.69535    |   0.0 |  0.79
Other   |            | 0.103      |            |       |  0.12

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:      900454.0 ave      900454 max      900454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900454
Ave neighs/atom = 225.11350
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 = 272.87456569215, Press = 2.91698188530908
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17512.605   -17512.605    -17652.82    -17652.82    271.25518    271.25518    43885.915    43885.915    377.98587    377.98587 
   19000   -17519.289   -17519.289   -17657.677   -17657.677    267.72151    267.72151    43896.127    43896.127   -325.65755   -325.65755 
Loop time of 88.0682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.463 hours/ns, 11.355 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.08      | 87.08      | 87.08      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19427    | 0.19427    | 0.19427    |   0.0 |  0.22
Output  | 0.00017503 | 0.00017503 | 0.00017503 |   0.0 |  0.00
Modify  | 0.69029    | 0.69029    | 0.69029    |   0.0 |  0.78
Other   |            | 0.1031     |            |       |  0.12

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:      900196.0 ave      900196 max      900196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900196
Ave neighs/atom = 225.04900
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 = 272.788843291577, Press = 1.87860490357504
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17519.289   -17519.289   -17657.677   -17657.677    267.72151    267.72151    43896.127    43896.127   -325.65755   -325.65755 
   20000   -17513.677   -17513.677   -17655.019   -17655.019    273.43518    273.43518    43906.689    43906.689   -521.87889   -521.87889 
Loop time of 87.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.434 hours/ns, 11.369 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.979     | 86.979     | 86.979     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19287    | 0.19287    | 0.19287    |   0.0 |  0.22
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.68787    | 0.68787    | 0.68787    |   0.0 |  0.78
Other   |            | 0.1022     |            |       |  0.12

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:      900150.0 ave      900150 max      900150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900150
Ave neighs/atom = 225.03750
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 = 272.786860926319, Press = 0.849188326012076
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17513.677   -17513.677   -17655.019   -17655.019    273.43518    273.43518    43906.689    43906.689   -521.87889   -521.87889 
   21000   -17517.175   -17517.175    -17656.35    -17656.35    269.24402    269.24402    43896.682    43896.682   -212.35509   -212.35509 
Loop time of 89.6128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.892 hours/ns, 11.159 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    | 88.615     | 88.615     | 88.615     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19531    | 0.19531    | 0.19531    |   0.0 |  0.22
Output  | 0.00018426 | 0.00018426 | 0.00018426 |   0.0 |  0.00
Modify  | 0.69864    | 0.69864    | 0.69864    |   0.0 |  0.78
Other   |            | 0.104      |            |       |  0.12

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:      900214.0 ave      900214 max      900214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900214
Ave neighs/atom = 225.05350
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 = 272.690699443531, Press = 0.250437688125435
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17517.175   -17517.175    -17656.35    -17656.35    269.24402    269.24402    43896.682    43896.682   -212.35509   -212.35509 
   22000   -17515.084   -17515.084   -17654.988   -17654.988     270.6538     270.6538    43891.782    43891.782    81.946295    81.946295 
Loop time of 90.9387 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.261 hours/ns, 10.996 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    | 89.931     | 89.931     | 89.931     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19749    | 0.19749    | 0.19749    |   0.0 |  0.22
Output  | 0.00017988 | 0.00017988 | 0.00017988 |   0.0 |  0.00
Modify  | 0.707      | 0.707      | 0.707      |   0.0 |  0.78
Other   |            | 0.1026     |            |       |  0.11

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:      900184.0 ave      900184 max      900184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900184
Ave neighs/atom = 225.04600
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 = 272.793241758097, Press = -0.564627272094205
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17515.084   -17515.084   -17654.988   -17654.988     270.6538     270.6538    43891.782    43891.782    81.946295    81.946295 
   23000   -17514.843   -17514.843   -17656.516   -17656.516    274.07564    274.07564    43853.519    43853.519    1515.4651    1515.4651 
Loop time of 88.0668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.463 hours/ns, 11.355 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.086     | 87.086     | 87.086     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19256    | 0.19256    | 0.19256    |   0.0 |  0.22
Output  | 0.00023383 | 0.00023383 | 0.00023383 |   0.0 |  0.00
Modify  | 0.68624    | 0.68624    | 0.68624    |   0.0 |  0.78
Other   |            | 0.1021     |            |       |  0.12

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:      900272.0 ave      900272 max      900272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900272
Ave neighs/atom = 225.06800
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 = 272.795139831283, Press = -0.0163936940958839
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17514.843   -17514.843   -17656.516   -17656.516    274.07564    274.07564    43853.519    43853.519    1515.4651    1515.4651 
   24000   -17514.028   -17514.028   -17655.697   -17655.697    274.06819    274.06819    43851.874    43851.874    1587.1888    1587.1888 
Loop time of 88.3345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.978 ns/day, 24.537 hours/ns, 11.321 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    | 87.353     | 87.353     | 87.353     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1938     | 0.1938     | 0.1938     |   0.0 |  0.22
Output  | 0.0002231  | 0.0002231  | 0.0002231  |   0.0 |  0.00
Modify  | 0.68498    | 0.68498    | 0.68498    |   0.0 |  0.78
Other   |            | 0.1024     |            |       |  0.12

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:      900710.0 ave      900710 max      900710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900710
Ave neighs/atom = 225.17750
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 = 272.768896356416, Press = 3.35871736476902
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17514.028   -17514.028   -17655.697   -17655.697    274.06819    274.06819    43851.874    43851.874    1587.1888    1587.1888 
   25000   -17511.673   -17511.673    -17652.14    -17652.14    271.74312    271.74312    43920.767    43920.767   -976.45058   -976.45058 
Loop time of 88.6576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.627 hours/ns, 11.279 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    | 87.668     | 87.668     | 87.668     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19472    | 0.19472    | 0.19472    |   0.0 |  0.22
Output  | 0.00018074 | 0.00018074 | 0.00018074 |   0.0 |  0.00
Modify  | 0.69161    | 0.69161    | 0.69161    |   0.0 |  0.78
Other   |            | 0.103      |            |       |  0.12

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:      900678.0 ave      900678 max      900678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900678
Ave neighs/atom = 225.16950
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 = 272.735053344943, Press = 2.76634667397265
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17511.673   -17511.673    -17652.14    -17652.14    271.74312    271.74312    43920.767    43920.767   -976.45058   -976.45058 
   26000   -17515.461   -17515.461   -17654.477   -17654.477    268.93608    268.93608    43905.216    43905.216   -546.72002   -546.72002 
Loop time of 89.0152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.726 hours/ns, 11.234 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    | 88.023     | 88.023     | 88.023     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19594    | 0.19594    | 0.19594    |   0.0 |  0.22
Output  | 0.00017616 | 0.00017616 | 0.00017616 |   0.0 |  0.00
Modify  | 0.69328    | 0.69328    | 0.69328    |   0.0 |  0.78
Other   |            | 0.1028     |            |       |  0.12

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:      900350.0 ave      900350 max      900350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900350
Ave neighs/atom = 225.08750
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 = 272.780556999449, Press = 0.391127964657082
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17515.461   -17515.461   -17654.477   -17654.477    268.93608    268.93608    43905.216    43905.216   -546.72002   -546.72002 
   27000   -17512.287   -17512.287   -17652.942   -17652.942    272.10736    272.10736    43897.397    43897.397   -113.07724   -113.07724 
Loop time of 88.2318 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.509 hours/ns, 11.334 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.247     | 87.247     | 87.247     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19455    | 0.19455    | 0.19455    |   0.0 |  0.22
Output  | 0.00017579 | 0.00017579 | 0.00017579 |   0.0 |  0.00
Modify  | 0.68671    | 0.68671    | 0.68671    |   0.0 |  0.78
Other   |            | 0.1035     |            |       |  0.12

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:      900438.0 ave      900438 max      900438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900438
Ave neighs/atom = 225.10950
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 = 272.811427073016, Press = -0.129714454369852
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17512.287   -17512.287   -17652.942   -17652.942    272.10736    272.10736    43897.397    43897.397   -113.07724   -113.07724 
   28000   -17517.892   -17517.892   -17659.113   -17659.113    273.20156    273.20156    43872.957    43872.957    541.68806    541.68806 
Loop time of 89.5818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.884 hours/ns, 11.163 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    | 88.586     | 88.586     | 88.586     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19647    | 0.19647    | 0.19647    |   0.0 |  0.22
Output  | 0.00017781 | 0.00017781 | 0.00017781 |   0.0 |  0.00
Modify  | 0.6964     | 0.6964     | 0.6964     |   0.0 |  0.78
Other   |            | 0.1032     |            |       |  0.12

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:      900370.0 ave      900370 max      900370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900370
Ave neighs/atom = 225.09250
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 = 272.885663289626, Press = 0.0221610771914412
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17517.892   -17517.892   -17659.113   -17659.113    273.20156    273.20156    43872.957    43872.957    541.68806    541.68806 
   29000   -17512.628   -17512.628   -17657.291   -17657.291    279.86095    279.86095    43865.185    43865.185    1017.8816    1017.8816 
Loop time of 88.5737 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.604 hours/ns, 11.290 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    | 87.586     | 87.586     | 87.586     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19519    | 0.19519    | 0.19519    |   0.0 |  0.22
Output  | 0.00017837 | 0.00017837 | 0.00017837 |   0.0 |  0.00
Modify  | 0.69033    | 0.69033    | 0.69033    |   0.0 |  0.78
Other   |            | 0.1024     |            |       |  0.12

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:      900382.0 ave      900382 max      900382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900382
Ave neighs/atom = 225.09550
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 = 272.866732831715, Press = 1.48760398834759
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17512.628   -17512.628   -17657.291   -17657.291    279.86095    279.86095    43865.185    43865.185    1017.8816    1017.8816 
   30000   -17517.163   -17517.163   -17657.829   -17657.829    272.12761    272.12761    43893.372    43893.372   -197.54772   -197.54772 
Loop time of 89.3959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.966 ns/day, 24.832 hours/ns, 11.186 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    | 88.401     | 88.401     | 88.401     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19584    | 0.19584    | 0.19584    |   0.0 |  0.22
Output  | 0.00017501 | 0.00017501 | 0.00017501 |   0.0 |  0.00
Modify  | 0.69573    | 0.69573    | 0.69573    |   0.0 |  0.78
Other   |            | 0.1036     |            |       |  0.12

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:      900448.0 ave      900448 max      900448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900448
Ave neighs/atom = 225.11200
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 = 272.865844292271, Press = 2.66200646071718
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17517.163   -17517.163   -17657.829   -17657.829    272.12761    272.12761    43893.372    43893.372   -197.54772   -197.54772 
   31000   -17509.547   -17509.547   -17653.747   -17653.747    278.96525    278.96525    43953.629    43953.629   -2191.0392   -2191.0392 
Loop time of 88.245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.512 hours/ns, 11.332 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    | 87.261     | 87.261     | 87.261     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19459    | 0.19459    | 0.19459    |   0.0 |  0.22
Output  | 0.00017438 | 0.00017438 | 0.00017438 |   0.0 |  0.00
Modify  | 0.68698    | 0.68698    | 0.68698    |   0.0 |  0.78
Other   |            | 0.1025     |            |       |  0.12

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:      900342.0 ave      900342 max      900342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900342
Ave neighs/atom = 225.08550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.907682481692, Press = 1.00582546421861
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17509.547   -17509.547   -17653.747   -17653.747    278.96525    278.96525    43953.629    43953.629   -2191.0392   -2191.0392 
   32000   -17515.935   -17515.935    -17655.63    -17655.63    270.24961    270.24961    43916.597    43916.597   -1020.3639   -1020.3639 
Loop time of 89.3199 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.967 ns/day, 24.811 hours/ns, 11.196 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    | 88.323     | 88.323     | 88.323     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19574    | 0.19574    | 0.19574    |   0.0 |  0.22
Output  | 0.00027535 | 0.00027535 | 0.00027535 |   0.0 |  0.00
Modify  | 0.69857    | 0.69857    | 0.69857    |   0.0 |  0.78
Other   |            | 0.1027     |            |       |  0.12

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:      899978.0 ave      899978 max      899978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899978
Ave neighs/atom = 224.99450
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 = 272.959318748922, Press = -1.09009291708821
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17515.935   -17515.935    -17655.63    -17655.63    270.24961    270.24961    43916.597    43916.597   -1020.3639   -1020.3639 
   33000    -17508.35    -17508.35   -17651.682   -17651.682    277.28559    277.28559    43870.334    43870.334    1111.5962    1111.5962 
Loop time of 88.9706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.714 hours/ns, 11.240 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    | 87.98      | 87.98      | 87.98      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19621    | 0.19621    | 0.19621    |   0.0 |  0.22
Output  | 0.00017969 | 0.00017969 | 0.00017969 |   0.0 |  0.00
Modify  | 0.69137    | 0.69137    | 0.69137    |   0.0 |  0.78
Other   |            | 0.103      |            |       |  0.12

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:      900068.0 ave      900068 max      900068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900068
Ave neighs/atom = 225.01700
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 = 273.006724348315, Press = -0.481556025089804
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17508.35    -17508.35   -17651.682   -17651.682    277.28559    277.28559    43870.334    43870.334    1111.5962    1111.5962 
   34000   -17514.682   -17514.682   -17656.281   -17656.281    273.93298    273.93298    43849.149    43849.149    1686.8869    1686.8869 
Loop time of 87.5232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.987 ns/day, 24.312 hours/ns, 11.426 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    | 86.547     | 86.547     | 86.547     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19258    | 0.19258    | 0.19258    |   0.0 |  0.22
Output  | 0.00022377 | 0.00022377 | 0.00022377 |   0.0 |  0.00
Modify  | 0.68161    | 0.68161    | 0.68161    |   0.0 |  0.78
Other   |            | 0.1021     |            |       |  0.12

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:      900632.0 ave      900632 max      900632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900632
Ave neighs/atom = 225.15800
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 = 273.039743307082, Press = 1.37861515249833
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17514.682   -17514.682   -17656.281   -17656.281    273.93298    273.93298    43849.149    43849.149    1686.8869    1686.8869 
   35000   -17513.773   -17513.773   -17656.729   -17656.729    276.55844    276.55844    43897.073    43897.073   -118.86202   -118.86202 
Loop time of 89.1981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.777 hours/ns, 11.211 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    | 88.207     | 88.207     | 88.207     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19518    | 0.19518    | 0.19518    |   0.0 |  0.22
Output  | 0.00023593 | 0.00023593 | 0.00023593 |   0.0 |  0.00
Modify  | 0.69266    | 0.69266    | 0.69266    |   0.0 |  0.78
Other   |            | 0.1026     |            |       |  0.12

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:      900816.0 ave      900816 max      900816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900816
Ave neighs/atom = 225.20400
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 = 273.093558135132, Press = 1.8716064942542
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17513.773   -17513.773   -17656.729   -17656.729    276.55844    276.55844    43897.073    43897.073   -118.86202   -118.86202 
   36000   -17510.859   -17510.859   -17652.647   -17652.647    274.29871    274.29871    43937.702    43937.702   -1671.6647   -1671.6647 
Loop time of 89.9802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 24.994 hours/ns, 11.114 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    | 88.98      | 88.98      | 88.98      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19663    | 0.19663    | 0.19663    |   0.0 |  0.22
Output  | 0.00017662 | 0.00017662 | 0.00017662 |   0.0 |  0.00
Modify  | 0.69975    | 0.69975    | 0.69975    |   0.0 |  0.78
Other   |            | 0.1035     |            |       |  0.11

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:      900188.0 ave      900188 max      900188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900188
Ave neighs/atom = 225.04700
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 = 273.117655449668, Press = 0.68035316678991
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17510.859   -17510.859   -17652.647   -17652.647    274.29871    274.29871    43937.702    43937.702   -1671.6647   -1671.6647 
   37000   -17512.927   -17512.927   -17656.113   -17656.113    277.00311    277.00311    43911.606    43911.606   -784.62815   -784.62815 
Loop time of 89.2856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.968 ns/day, 24.802 hours/ns, 11.200 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    | 88.289     | 88.289     | 88.289     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19601    | 0.19601    | 0.19601    |   0.0 |  0.22
Output  | 0.00018127 | 0.00018127 | 0.00018127 |   0.0 |  0.00
Modify  | 0.69742    | 0.69742    | 0.69742    |   0.0 |  0.78
Other   |            | 0.1031     |            |       |  0.12

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:      900142.0 ave      900142 max      900142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900142
Ave neighs/atom = 225.03550
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 = 273.158740618418, Press = -0.387404896874673
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17512.927   -17512.927   -17656.113   -17656.113    277.00311    277.00311    43911.606    43911.606   -784.62815   -784.62815 
   38000   -17514.869   -17514.869   -17655.345   -17655.345    271.76099    271.76099    43888.942    43888.942     70.41801     70.41801 
Loop time of 89.8397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.955 hours/ns, 11.131 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    | 88.84      | 88.84      | 88.84      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19627    | 0.19627    | 0.19627    |   0.0 |  0.22
Output  | 0.0001771  | 0.0001771  | 0.0001771  |   0.0 |  0.00
Modify  | 0.69908    | 0.69908    | 0.69908    |   0.0 |  0.78
Other   |            | 0.1042     |            |       |  0.12

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:      900298.0 ave      900298 max      900298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900298
Ave neighs/atom = 225.07450
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43891.9004256525

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0