# 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 3.519999980926514*${_u_distance}
variable latticeconst_converted equal 3.519999980926514*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998092651
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_FischerSchmitzEich_2019_CuNi__MO_266134052596_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 43614.2072910155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2072910155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2072910155 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_266134052596_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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.207    43614.207    3964.3169    3964.3169 
    1000   -17463.155   -17463.155   -17627.337   -17627.337    317.62189    317.62189      43937.5      43937.5    394.67869    394.67869 
Loop time of 118.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.956 hours/ns, 8.429 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    | 117.64     | 117.64     | 117.64     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20243    | 0.20243    | 0.20243    |   0.0 |  0.17
Output  | 0.0002222  | 0.0002222  | 0.0002222  |   0.0 |  0.00
Modify  | 0.69709    | 0.69709    | 0.69709    |   0.0 |  0.59
Other   |            | 0.1013     |            |       |  0.09

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:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17463.155   -17463.155   -17627.337   -17627.337    317.62189    317.62189      43937.5      43937.5    394.67869    394.67869 
    2000   -17475.917   -17475.917   -17628.002   -17628.002    294.21877    294.21877    43967.925    43967.925   -1377.1093   -1377.1093 
Loop time of 117.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.674 hours/ns, 8.502 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    | 116.66     | 116.66     | 116.66     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20129    | 0.20129    | 0.20129    |   0.0 |  0.17
Output  | 0.00025615 | 0.00025615 | 0.00025615 |   0.0 |  0.00
Modify  | 0.66487    | 0.66487    | 0.66487    |   0.0 |  0.57
Other   |            | 0.09953    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8426.00 ave        8426 max        8426 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:      973684.0 ave      973684 max      973684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973684
Ave neighs/atom = 243.42100
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.917   -17475.917   -17628.002   -17628.002    294.21877    294.21877    43967.925    43967.925   -1377.1093   -1377.1093 
    3000   -17470.985   -17470.985   -17634.801   -17634.801    316.91264    316.91264    43943.268    43943.268   -275.03752   -275.03752 
Loop time of 123.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.282 hours/ns, 8.103 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    | 122.33     | 122.33     | 122.33     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21367    | 0.21367    | 0.21367    |   0.0 |  0.17
Output  | 0.00021256 | 0.00021256 | 0.00021256 |   0.0 |  0.00
Modify  | 0.75773    | 0.75773    | 0.75773    |   0.0 |  0.61
Other   |            | 0.1103     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8344.00 ave        8344 max        8344 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:      973358.0 ave      973358 max      973358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973358
Ave neighs/atom = 243.33950
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17470.985   -17470.985   -17634.801   -17634.801    316.91264    316.91264    43943.268    43943.268   -275.03752   -275.03752 
    4000   -17470.976   -17470.976   -17638.533   -17638.533    324.15071    324.15071    43899.024    43899.024    1321.5728    1321.5728 
Loop time of 120.199 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.388 hours/ns, 8.320 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    | 119.16     | 119.16     | 119.16     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20895    | 0.20895    | 0.20895    |   0.0 |  0.17
Output  | 0.00021208 | 0.00021208 | 0.00021208 |   0.0 |  0.00
Modify  | 0.72091    | 0.72091    | 0.72091    |   0.0 |  0.60
Other   |            | 0.1078     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8388.00 ave        8388 max        8388 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:      974394.0 ave      974394 max      974394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974394
Ave neighs/atom = 243.59850
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17470.976   -17470.976   -17638.533   -17638.533    324.15071    324.15071    43899.024    43899.024    1321.5728    1321.5728 
    5000   -17474.654   -17474.654   -17635.499   -17635.499    311.16457    311.16457    43918.068    43918.068    463.58181    463.58181 
Loop time of 108.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.096 hours/ns, 9.230 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    | 107.41     | 107.41     | 107.41     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19112    | 0.19112    | 0.19112    |   0.0 |  0.18
Output  | 0.00017549 | 0.00017549 | 0.00017549 |   0.0 |  0.00
Modify  | 0.64027    | 0.64027    | 0.64027    |   0.0 |  0.59
Other   |            | 0.1026     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8376.00 ave        8376 max        8376 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:      974830.0 ave      974830 max      974830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974830
Ave neighs/atom = 243.70750
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 = 312.252995925947, Press = -680.29698185474
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17474.654   -17474.654   -17635.499   -17635.499    311.16457    311.16457    43918.068    43918.068    463.58181    463.58181 
    6000   -17469.736   -17469.736   -17636.016   -17636.016     321.6799     321.6799      43975.1      43975.1   -1502.4981   -1502.4981 
Loop time of 108.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.112 hours/ns, 9.225 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    | 107.45     | 107.45     | 107.45     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19214    | 0.19214    | 0.19214    |   0.0 |  0.18
Output  | 0.00017731 | 0.00017731 | 0.00017731 |   0.0 |  0.00
Modify  | 0.66119    | 0.66119    | 0.66119    |   0.0 |  0.61
Other   |            | 0.1018     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8442.00 ave        8442 max        8442 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:      974988.0 ave      974988 max      974988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974988
Ave neighs/atom = 243.74700
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 = 312.731151423894, Press = -58.2682993479783
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17469.736   -17469.736   -17636.016   -17636.016     321.6799     321.6799      43975.1      43975.1   -1502.4981   -1502.4981 
    7000   -17476.236   -17476.236    -17636.24    -17636.24    309.53811    309.53811    43975.334    43975.334   -1857.7255   -1857.7255 
Loop time of 133.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.199 hours/ns, 7.467 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.81     | 132.81     | 132.81     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21927    | 0.21927    | 0.21927    |   0.0 |  0.16
Output  | 0.00022006 | 0.00022006 | 0.00022006 |   0.0 |  0.00
Modify  | 0.78159    | 0.78159    | 0.78159    |   0.0 |  0.58
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8419.00 ave        8419 max        8419 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:      973756.0 ave      973756 max      973756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973756
Ave neighs/atom = 243.43900
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 = 313.062654034591, Press = 15.6072516728747
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17476.236   -17476.236    -17636.24    -17636.24    309.53811    309.53811    43975.334    43975.334   -1857.7255   -1857.7255 
    8000   -17471.679   -17471.679   -17634.335   -17634.335     314.6681     314.6681    43881.394    43881.394    2100.4636    2100.4636 
Loop time of 135.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.651 hours/ns, 7.378 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    | 134.51     | 134.51     | 134.51     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21128    | 0.21128    | 0.21128    |   0.0 |  0.16
Output  | 0.00018349 | 0.00018349 | 0.00018349 |   0.0 |  0.00
Modify  | 0.72142    | 0.72142    | 0.72142    |   0.0 |  0.53
Other   |            | 0.1        |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8402.00 ave        8402 max        8402 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:      973088.0 ave      973088 max      973088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973088
Ave neighs/atom = 243.27200
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 = 313.011666120924, Press = 4.87147892137088
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17471.679   -17471.679   -17634.335   -17634.335     314.6681     314.6681    43881.394    43881.394    2100.4636    2100.4636 
    9000     -17476.4     -17476.4   -17637.921   -17637.921    312.47408    312.47408    43900.603    43900.603    1057.8899    1057.8899 
Loop time of 130.029 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.119 hours/ns, 7.691 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    | 129.06     | 129.06     | 129.06     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.16
Output  | 0.00018142 | 0.00018142 | 0.00018142 |   0.0 |  0.00
Modify  | 0.66909    | 0.66909    | 0.66909    |   0.0 |  0.51
Other   |            | 0.09587    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8400.00 ave        8400 max        8400 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:      974918.0 ave      974918 max      974918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974918
Ave neighs/atom = 243.72950
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 = 312.978290806944, Press = -13.7518671414432
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -17476.4     -17476.4   -17637.921   -17637.921    312.47408    312.47408    43900.603    43900.603    1057.8899    1057.8899 
   10000   -17474.099   -17474.099   -17634.488   -17634.488    310.28279    310.28279    43957.012    43957.012   -885.83386   -885.83386 
Loop time of 129.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.068 hours/ns, 7.701 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    | 128.88     | 128.88     | 128.88     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20282    | 0.20282    | 0.20282    |   0.0 |  0.16
Output  | 0.00018119 | 0.00018119 | 0.00018119 |   0.0 |  0.00
Modify  | 0.67086    | 0.67086    | 0.67086    |   0.0 |  0.52
Other   |            | 0.09618    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8425.00 ave        8425 max        8425 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:      975044.0 ave      975044 max      975044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975044
Ave neighs/atom = 243.76100
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 = 312.88971532105, Press = -11.4648218289691
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.099   -17474.099   -17634.488   -17634.488    310.28279    310.28279    43957.012    43957.012   -885.83386   -885.83386 
   11000    -17471.93    -17471.93   -17633.929   -17633.929     313.3978     313.3978    43972.968    43972.968   -1565.7339   -1565.7339 
Loop time of 131.699 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.656 ns/day, 36.583 hours/ns, 7.593 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    | 130.73     | 130.73     | 130.73     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20193    | 0.20193    | 0.20193    |   0.0 |  0.15
Output  | 0.00018305 | 0.00018305 | 0.00018305 |   0.0 |  0.00
Modify  | 0.67498    | 0.67498    | 0.67498    |   0.0 |  0.51
Other   |            | 0.09529    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8365.00 ave        8365 max        8365 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:      973710.0 ave      973710 max      973710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973710
Ave neighs/atom = 243.42750
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 = 313.05007206373, Press = -0.47527986057416
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17471.93    -17471.93   -17633.929   -17633.929     313.3978     313.3978    43972.968    43972.968   -1565.7339   -1565.7339 
   12000   -17472.717   -17472.717    -17632.78    -17632.78    309.65223    309.65223    43899.344    43899.344    1469.5053    1469.5053 
Loop time of 130.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.354 hours/ns, 7.641 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    | 129.9      | 129.9      | 129.9      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20147    | 0.20147    | 0.20147    |   0.0 |  0.15
Output  | 0.00017882 | 0.00017882 | 0.00017882 |   0.0 |  0.00
Modify  | 0.6758     | 0.6758     | 0.6758     |   0.0 |  0.52
Other   |            | 0.09472    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8353.00 ave        8353 max        8353 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:      973494.0 ave      973494 max      973494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973494
Ave neighs/atom = 243.37350
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 = 312.940181786539, Press = 2.98892293851129
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17472.717   -17472.717    -17632.78    -17632.78    309.65223    309.65223    43899.344    43899.344    1469.5053    1469.5053 
   13000   -17468.077   -17468.077   -17629.197   -17629.197    311.69768    311.69768    43889.255    43889.255    1991.4641    1991.4641 
Loop time of 135.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.665 hours/ns, 7.375 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    | 134.57     | 134.57     | 134.57     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21123    | 0.21123    | 0.21123    |   0.0 |  0.16
Output  | 0.00017968 | 0.00017968 | 0.00017968 |   0.0 |  0.00
Modify  | 0.7191     | 0.7191     | 0.7191     |   0.0 |  0.53
Other   |            | 0.09837    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8431.00 ave        8431 max        8431 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:      975180.0 ave      975180 max      975180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975180
Ave neighs/atom = 243.79500
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 = 313.074379278613, Press = -6.97324001771195
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17468.077   -17468.077   -17629.197   -17629.197    311.69768    311.69768    43889.255    43889.255    1991.4641    1991.4641 
   14000   -17475.726   -17475.726   -17635.434   -17635.434    308.96713    308.96713    43956.437    43956.437   -1062.0979   -1062.0979 
Loop time of 131.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.418 hours/ns, 7.627 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    | 130.07     | 130.07     | 130.07     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2102     | 0.2102     | 0.2102     |   0.0 |  0.16
Output  | 0.00017746 | 0.00017746 | 0.00017746 |   0.0 |  0.00
Modify  | 0.72659    | 0.72659    | 0.72659    |   0.0 |  0.55
Other   |            | 0.1005     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8392.00 ave        8392 max        8392 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:      974794.0 ave      974794 max      974794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974794
Ave neighs/atom = 243.69850
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 = 313.092704479314, Press = -9.30883264025319
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17475.726   -17475.726   -17635.434   -17635.434    308.96713    308.96713    43956.437    43956.437   -1062.0979   -1062.0979 
   15000   -17471.538   -17471.538   -17632.513   -17632.513    311.41837    311.41837    43967.505    43967.505   -1176.2623   -1176.2623 
Loop time of 129.216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.893 hours/ns, 7.739 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    | 128.24     | 128.24     | 128.24     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2013     | 0.2013     | 0.2013     |   0.0 |  0.16
Output  | 0.00018411 | 0.00018411 | 0.00018411 |   0.0 |  0.00
Modify  | 0.67368    | 0.67368    | 0.67368    |   0.0 |  0.52
Other   |            | 0.09784    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8376.00 ave        8376 max        8376 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:      973966.0 ave      973966 max      973966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973966
Ave neighs/atom = 243.49150
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 = 312.915683981975, Press = -1.81211056085627
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17471.538   -17471.538   -17632.513   -17632.513    311.41837    311.41837    43967.505    43967.505   -1176.2623   -1176.2623 
   16000   -17474.981   -17474.981   -17634.489   -17634.489    308.57999    308.57999    43929.719    43929.719    179.49917    179.49917 
Loop time of 132.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.883 hours/ns, 7.531 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    | 131.78     | 131.78     | 131.78     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2069     | 0.2069     | 0.2069     |   0.0 |  0.16
Output  | 0.00017916 | 0.00017916 | 0.00017916 |   0.0 |  0.00
Modify  | 0.69858    | 0.69858    | 0.69858    |   0.0 |  0.53
Other   |            | 0.09701    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8357.00 ave        8357 max        8357 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:      973224.0 ave      973224 max      973224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973224
Ave neighs/atom = 243.30600
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 = 312.849190000027, Press = 0.150721014791526
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17474.981   -17474.981   -17634.489   -17634.489    308.57999    308.57999    43929.719    43929.719    179.49917    179.49917 
   17000   -17472.843   -17472.843   -17634.239   -17634.239    312.23149    312.23149    43914.555    43914.555    843.51661    843.51661 
Loop time of 129.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.016 hours/ns, 7.713 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    | 128.68     | 128.68     | 128.68     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20448    | 0.20448    | 0.20448    |   0.0 |  0.16
Output  | 0.00022902 | 0.00022902 | 0.00022902 |   0.0 |  0.00
Modify  | 0.67263    | 0.67263    | 0.67263    |   0.0 |  0.52
Other   |            | 0.09576    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8406.00 ave        8406 max        8406 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:      974330.0 ave      974330 max      974330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974330
Ave neighs/atom = 243.58250
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 = 312.973201727971, Press = -1.90349951302786
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17472.843   -17472.843   -17634.239   -17634.239    312.23149    312.23149    43914.555    43914.555    843.51661    843.51661 
   18000   -17466.478   -17466.478   -17631.035   -17631.035    318.34656    318.34656    43927.618    43927.618    600.43045    600.43045 
Loop time of 129.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.668 ns/day, 35.916 hours/ns, 7.734 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    | 128.33     | 128.33     | 128.33     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20278    | 0.20278    | 0.20278    |   0.0 |  0.16
Output  | 0.00022541 | 0.00022541 | 0.00022541 |   0.0 |  0.00
Modify  | 0.67194    | 0.67194    | 0.67194    |   0.0 |  0.52
Other   |            | 0.09729    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8390.00 ave        8390 max        8390 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:      974488.0 ave      974488 max      974488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974488
Ave neighs/atom = 243.62200
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 = 313.081693129831, Press = -2.73240458048008
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17466.478   -17466.478   -17631.035   -17631.035    318.34656    318.34656    43927.618    43927.618    600.43045    600.43045 
   19000    -17474.59    -17474.59   -17636.128   -17636.128    312.50526    312.50526    43940.386    43940.386   -203.01489   -203.01489 
Loop time of 129.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.668 ns/day, 35.918 hours/ns, 7.734 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    | 128.33     | 128.33     | 128.33     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20275    | 0.20275    | 0.20275    |   0.0 |  0.16
Output  | 0.00018096 | 0.00018096 | 0.00018096 |   0.0 |  0.00
Modify  | 0.67319    | 0.67319    | 0.67319    |   0.0 |  0.52
Other   |            | 0.09618    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8375.00 ave        8375 max        8375 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:      974388.0 ave      974388 max      974388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974388
Ave neighs/atom = 243.59700
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 = 313.19878141102, Press = -3.52877973363916
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17474.59    -17474.59   -17636.128   -17636.128    312.50526    312.50526    43940.386    43940.386   -203.01489   -203.01489 
   20000   -17473.013   -17473.013   -17633.052   -17633.052    309.60759    309.60759    43948.946    43948.946   -489.46483   -489.46483 
Loop time of 129.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.104 hours/ns, 7.694 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    | 129        | 129        | 129        |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20328    | 0.20328    | 0.20328    |   0.0 |  0.16
Output  | 0.00018151 | 0.00018151 | 0.00018151 |   0.0 |  0.00
Modify  | 0.67571    | 0.67571    | 0.67571    |   0.0 |  0.52
Other   |            | 0.09627    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8423.00 ave        8423 max        8423 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:      974208.0 ave      974208 max      974208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974208
Ave neighs/atom = 243.55200
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 = 313.188429973271, Press = -1.7243578585981
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17473.013   -17473.013   -17633.052   -17633.052    309.60759    309.60759    43948.946    43948.946   -489.46483   -489.46483 
   21000   -17476.601   -17476.601   -17634.377   -17634.377    305.22921    305.22921    43918.064    43918.064    686.19323    686.19323 
Loop time of 130.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.133 hours/ns, 7.688 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.1      | 129.1      | 129.1      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20381    | 0.20381    | 0.20381    |   0.0 |  0.16
Output  | 0.00018159 | 0.00018159 | 0.00018159 |   0.0 |  0.00
Modify  | 0.67433    | 0.67433    | 0.67433    |   0.0 |  0.52
Other   |            | 0.09651    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8378.00 ave        8378 max        8378 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:      973980.0 ave      973980 max      973980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973980
Ave neighs/atom = 243.49500
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 = 313.063926972575, Press = 0.381908942208951
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17476.601   -17476.601   -17634.377   -17634.377    305.22921    305.22921    43918.064    43918.064    686.19323    686.19323 
   22000    -17473.56    -17473.56   -17635.451   -17635.451    313.18861    313.18861    43866.666    43866.666    2659.5796    2659.5796 
Loop time of 130.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.261 hours/ns, 7.661 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    | 129.56     | 129.56     | 129.56     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20413    | 0.20413    | 0.20413    |   0.0 |  0.16
Output  | 0.00018485 | 0.00018485 | 0.00018485 |   0.0 |  0.00
Modify  | 0.67442    | 0.67442    | 0.67442    |   0.0 |  0.52
Other   |            | 0.09719    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8394.00 ave        8394 max        8394 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:      974640.0 ave      974640 max      974640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974640
Ave neighs/atom = 243.66000
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 = 313.121395274554, Press = -2.69421444977544
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -17473.56    -17473.56   -17635.451   -17635.451    313.18861    313.18861    43866.666    43866.666    2659.5796    2659.5796 
   23000   -17470.228   -17470.228   -17632.198   -17632.198    313.34178    313.34178    43940.264    43940.264   -163.63218   -163.63218 
Loop time of 130.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.299 hours/ns, 7.652 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    | 129.7      | 129.7      | 129.7      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20265    | 0.20265    | 0.20265    |   0.0 |  0.16
Output  | 0.00018286 | 0.00018286 | 0.00018286 |   0.0 |  0.00
Modify  | 0.67495    | 0.67495    | 0.67495    |   0.0 |  0.52
Other   |            | 0.09697    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8407.00 ave        8407 max        8407 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:      975586.0 ave      975586 max      975586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975586
Ave neighs/atom = 243.89650
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 = 313.174575102875, Press = -5.20590913802152
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17470.228   -17470.228   -17632.198   -17632.198    313.34178    313.34178    43940.264    43940.264   -163.63218   -163.63218 
   24000    -17475.53    -17475.53   -17633.963   -17633.963    306.49965    306.49965    43963.832    43963.832   -1164.8869   -1164.8869 
Loop time of 130.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.660 ns/day, 36.343 hours/ns, 7.643 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    | 129.86     | 129.86     | 129.86     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20487    | 0.20487    | 0.20487    |   0.0 |  0.16
Output  | 0.0001837  | 0.0001837  | 0.0001837  |   0.0 |  0.00
Modify  | 0.67533    | 0.67533    | 0.67533    |   0.0 |  0.52
Other   |            | 0.09623    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8409.00 ave        8409 max        8409 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:      974004.0 ave      974004 max      974004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974004
Ave neighs/atom = 243.50100
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 = 313.208909960549, Press = -2.35813509434522
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17475.53    -17475.53   -17633.963   -17633.963    306.49965    306.49965    43963.832    43963.832   -1164.8869   -1164.8869 
   25000   -17475.317   -17475.317   -17635.341   -17635.341    309.57627    309.57627    43939.767    43939.767    -331.9971    -331.9971 
Loop time of 130.083 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.134 hours/ns, 7.687 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    | 129.11     | 129.11     | 129.11     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20312    | 0.20312    | 0.20312    |   0.0 |  0.16
Output  | 0.00018084 | 0.00018084 | 0.00018084 |   0.0 |  0.00
Modify  | 0.67624    | 0.67624    | 0.67624    |   0.0 |  0.52
Other   |            | 0.09685    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8374.00 ave        8374 max        8374 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:      973862.0 ave      973862 max      973862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973862
Ave neighs/atom = 243.46550
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 = 313.179180693752, Press = -0.868724056965181
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17475.317   -17475.317   -17635.341   -17635.341    309.57627    309.57627    43939.767    43939.767    -331.9971    -331.9971 
   26000   -17471.354   -17471.354   -17633.195   -17633.195    313.09287    313.09287    43933.183    43933.183    196.67388    196.67388 
Loop time of 129.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.975 hours/ns, 7.721 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.54     | 128.54     | 128.54     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20165    | 0.20165    | 0.20165    |   0.0 |  0.16
Output  | 0.00018088 | 0.00018088 | 0.00018088 |   0.0 |  0.00
Modify  | 0.67545    | 0.67545    | 0.67545    |   0.0 |  0.52
Other   |            | 0.0965     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8371.00 ave        8371 max        8371 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:      974278.0 ave      974278 max      974278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974278
Ave neighs/atom = 243.56950
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 = 313.080612405353, Press = -1.56134447420753
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17471.354   -17471.354   -17633.195   -17633.195    313.09287    313.09287    43933.183    43933.183    196.67388    196.67388 
   27000   -17478.786   -17478.786   -17639.618   -17639.618    311.13992    311.13992    43914.109    43914.109    523.84903    523.84903 
Loop time of 126.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.075 hours/ns, 7.919 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.3      | 125.3      | 125.3      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20235    | 0.20235    | 0.20235    |   0.0 |  0.16
Output  | 0.00017911 | 0.00017911 | 0.00017911 |   0.0 |  0.00
Modify  | 0.67428    | 0.67428    | 0.67428    |   0.0 |  0.53
Other   |            | 0.09782    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8434.00 ave        8434 max        8434 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:      974430.0 ave      974430 max      974430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974430
Ave neighs/atom = 243.60750
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 = 313.032359441667, Press = -2.10695812341321
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17478.786   -17478.786   -17639.618   -17639.618    311.13992    311.13992    43914.109    43914.109    523.84903    523.84903 
   28000   -17470.283   -17470.283   -17632.644   -17632.644    314.09936    314.09936    43931.807    43931.807    173.87647    173.87647 
Loop time of 108.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.095 hours/ns, 9.230 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    | 107.39     | 107.39     | 107.39     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19029    | 0.19029    | 0.19029    |   0.0 |  0.18
Output  | 0.00017677 | 0.00017677 | 0.00017677 |   0.0 |  0.00
Modify  | 0.66386    | 0.66386    | 0.66386    |   0.0 |  0.61
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8343.00 ave        8343 max        8343 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:      975038.0 ave      975038 max      975038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975038
Ave neighs/atom = 243.75950
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 = 312.995786676833, Press = -2.6807614900952
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17470.283   -17470.283   -17632.644   -17632.644    314.09936    314.09936    43931.807    43931.807    173.87647    173.87647 
   29000   -17473.513   -17473.513    -17635.26    -17635.26    312.91063    312.91063    43971.149    43971.149   -1530.3152   -1530.3152 
Loop time of 108.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.266 hours/ns, 9.178 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    | 108        | 108        | 108        |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19245    | 0.19245    | 0.19245    |   0.0 |  0.18
Output  | 0.000178   | 0.000178   | 0.000178   |   0.0 |  0.00
Modify  | 0.66741    | 0.66741    | 0.66741    |   0.0 |  0.61
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8400.00 ave        8400 max        8400 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:      974350.0 ave      974350 max      974350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974350
Ave neighs/atom = 243.58750
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 = 312.956804671004, Press = -2.10212854970608
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17473.513   -17473.513    -17635.26    -17635.26    312.91063    312.91063    43971.149    43971.149   -1530.3152   -1530.3152 
   30000    -17478.31    -17478.31   -17637.598   -17637.598    308.15288    308.15288    43951.537    43951.537   -1035.5758   -1035.5758 
Loop time of 108.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.264 hours/ns, 9.179 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    | 107.98     | 107.98     | 107.98     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19363    | 0.19363    | 0.19363    |   0.0 |  0.18
Output  | 0.00023569 | 0.00023569 | 0.00023569 |   0.0 |  0.00
Modify  | 0.66757    | 0.66757    | 0.66757    |   0.0 |  0.61
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8373.00 ave        8373 max        8373 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:      973592.0 ave      973592 max      973592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973592
Ave neighs/atom = 243.39800
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 = 312.967187885628, Press = 0.645181325137244
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -17478.31    -17478.31   -17637.598   -17637.598    308.15288    308.15288    43951.537    43951.537   -1035.5758   -1035.5758 
   31000   -17471.229   -17471.229   -17634.772   -17634.772    316.38497    316.38497    43892.695    43892.695    1611.6424    1611.6424 
Loop time of 109.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.294 hours/ns, 9.169 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    | 108.09     | 108.09     | 108.09     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19328    | 0.19328    | 0.19328    |   0.0 |  0.18
Output  | 0.00017846 | 0.00017846 | 0.00017846 |   0.0 |  0.00
Modify  | 0.66782    | 0.66782    | 0.66782    |   0.0 |  0.61
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8391.00 ave        8391 max        8391 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:      973904.0 ave      973904 max      973904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973904
Ave neighs/atom = 243.47600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906370477109, Press = 0.125746345209592
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17471.229   -17471.229   -17634.772   -17634.772    316.38497    316.38497    43892.695    43892.695    1611.6424    1611.6424 
   32000   -17479.844   -17479.844   -17641.182   -17641.182    312.11849    312.11849    43893.133    43893.133    1194.9076    1194.9076 
Loop time of 108.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.165 hours/ns, 9.209 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    | 107.63     | 107.63     | 107.63     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19393    | 0.19393    | 0.19393    |   0.0 |  0.18
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.66543    | 0.66543    | 0.66543    |   0.0 |  0.61
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8418.00 ave        8418 max        8418 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:      975118.0 ave      975118 max      975118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975118
Ave neighs/atom = 243.77950
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 = 312.877804523839, Press = -2.54422773018575
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17479.844   -17479.844   -17641.182   -17641.182    312.11849    312.11849    43893.133    43893.133    1194.9076    1194.9076 
   33000   -17470.881   -17470.881   -17632.353   -17632.353    312.37805    312.37805    43945.863    43945.863   -393.37764   -393.37764 
Loop time of 108.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.219 hours/ns, 9.192 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.83     | 107.83     | 107.83     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19178    | 0.19178    | 0.19178    |   0.0 |  0.18
Output  | 0.00017859 | 0.00017859 | 0.00017859 |   0.0 |  0.00
Modify  | 0.6676     | 0.6676     | 0.6676     |   0.0 |  0.61
Other   |            | 0.102      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8358.00 ave        8358 max        8358 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:      975460.0 ave      975460 max      975460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975460
Ave neighs/atom = 243.86500
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 = 312.837513144497, Press = -2.24431241540403
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17470.881   -17470.881   -17632.353   -17632.353    312.37805    312.37805    43945.863    43945.863   -393.37764   -393.37764 
   34000   -17475.315   -17475.315   -17632.374   -17632.374    303.84172    303.84172    43947.772    43947.772   -549.94727   -549.94727 
Loop time of 108.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.267 hours/ns, 9.177 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    | 108        | 108        | 108        |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1954     | 0.1954     | 0.1954     |   0.0 |  0.18
Output  | 0.00017674 | 0.00017674 | 0.00017674 |   0.0 |  0.00
Modify  | 0.66777    | 0.66777    | 0.66777    |   0.0 |  0.61
Other   |            | 0.1034     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8441.00 ave        8441 max        8441 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:      973642.0 ave      973642 max      973642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973642
Ave neighs/atom = 243.41050
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 = 312.819153524072, Press = -1.11525374463222
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17475.315   -17475.315   -17632.374   -17632.374    303.84172    303.84172    43947.772    43947.772   -549.94727   -549.94727 
   35000   -17469.882   -17469.882   -17632.997   -17632.997    315.55586    315.55586    43935.541    43935.541    49.317119    49.317119 
Loop time of 109.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.288 hours/ns, 9.171 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.07     | 108.07     | 108.07     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19459    | 0.19459    | 0.19459    |   0.0 |  0.18
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.66884    | 0.66884    | 0.66884    |   0.0 |  0.61
Other   |            | 0.1014     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8345.00 ave        8345 max        8345 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:      973794.0 ave      973794 max      973794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973794
Ave neighs/atom = 243.44850
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 = 312.850043486081, Press = -0.967435564809869
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17469.882   -17469.882   -17632.997   -17632.997    315.55586    315.55586    43935.541    43935.541    49.317119    49.317119 
   36000   -17467.375   -17467.375   -17631.833   -17631.833    318.15442    318.15442    43925.298    43925.298    487.14182    487.14182 
Loop time of 109.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.295 hours/ns, 9.169 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    | 108.09     | 108.09     | 108.09     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19472    | 0.19472    | 0.19472    |   0.0 |  0.18
Output  | 0.00017765 | 0.00017765 | 0.00017765 |   0.0 |  0.00
Modify  | 0.66692    | 0.66692    | 0.66692    |   0.0 |  0.61
Other   |            | 0.1039     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8432.00 ave        8432 max        8432 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:      973910.0 ave      973910 max      973910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973910
Ave neighs/atom = 243.47750
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 = 312.850487087008, Press = -1.17524054572784
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17467.375   -17467.375   -17631.833   -17631.833    318.15442    318.15442    43925.298    43925.298    487.14182    487.14182 
   37000   -17473.509   -17473.509   -17636.739   -17636.739       315.78       315.78    43929.327    43929.327   -13.747355   -13.747355 
Loop time of 109.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.283 hours/ns, 9.173 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    | 108.05     | 108.05     | 108.05     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19369    | 0.19369    | 0.19369    |   0.0 |  0.18
Output  | 0.00017594 | 0.00017594 | 0.00017594 |   0.0 |  0.00
Modify  | 0.67023    | 0.67023    | 0.67023    |   0.0 |  0.61
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8414.00 ave        8414 max        8414 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:      973996.0 ave      973996 max      973996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973996
Ave neighs/atom = 243.49900
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 = 312.91311416679, Press = -1.90564428998624
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17473.509   -17473.509   -17636.739   -17636.739       315.78       315.78    43929.327    43929.327   -13.747355   -13.747355 
   38000   -17471.256   -17471.256   -17633.493   -17633.493     313.8598     313.8598    43961.811    43961.811   -1093.4015   -1093.4015 
Loop time of 108.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.253 hours/ns, 9.182 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    | 107.94     | 107.94     | 107.94     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19383    | 0.19383    | 0.19383    |   0.0 |  0.18
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.66942    | 0.66942    | 0.66942    |   0.0 |  0.61
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8405.00 ave        8405 max        8405 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:      973994.0 ave      973994 max      973994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973994
Ave neighs/atom = 243.49850
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 = 312.954922393523, Press = -1.7911383438576
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17471.256   -17471.256   -17633.493   -17633.493     313.8598     313.8598    43961.811    43961.811   -1093.4015   -1093.4015 
   39000   -17474.604   -17474.604   -17633.191   -17633.191    306.79628    306.79628    43951.208    43951.208    -803.9424    -803.9424 
Loop time of 108.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.248 hours/ns, 9.183 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    | 107.93     | 107.93     | 107.93     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1941     | 0.1941     | 0.1941     |   0.0 |  0.18
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.66816    | 0.66816    | 0.66816    |   0.0 |  0.61
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8379.00 ave        8379 max        8379 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:      973616.0 ave      973616 max      973616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973616
Ave neighs/atom = 243.40400
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 = 312.941590795666, Press = -0.255977326693189
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17474.604   -17474.604   -17633.191   -17633.191    306.79628    306.79628    43951.208    43951.208    -803.9424    -803.9424 
   40000   -17471.737   -17471.737   -17633.915   -17633.915    313.74522    313.74522    43888.483    43888.483    1794.3387    1794.3387 
Loop time of 109.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.293 hours/ns, 9.170 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    | 108.09     | 108.09     | 108.09     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19432    | 0.19432    | 0.19432    |   0.0 |  0.18
Output  | 0.00017719 | 0.00017719 | 0.00017719 |   0.0 |  0.00
Modify  | 0.66717    | 0.66717    | 0.66717    |   0.0 |  0.61
Other   |            | 0.1032     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8396.00 ave        8396 max        8396 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:      973808.0 ave      973808 max      973808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973808
Ave neighs/atom = 243.45200
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43934.1880786268

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0