# 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 3.520013511180878*${_u_distance}
variable latticeconst_converted equal 3.520013511180878*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001351118088
Lattice spacing in x,y,z = 3.5200135 3.5200135 3.5200135
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 (35.200135 35.200135 35.200135)
  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 (35.200135 35.200135 35.200135)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_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 43614.7102287345    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7102287345*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7102287345 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_871937946490_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17634.62    -17634.62    -17796.49    -17796.49       313.15       313.15     43614.71     43614.71    3964.3052    3964.3052 
    1000   -17459.638   -17459.638   -17623.972   -17623.972    317.91551    317.91551    43938.798    43938.798    366.97363    366.97363 
Loop time of 35.3676 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.443 ns/day, 9.824 hours/ns, 28.274 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    | 34.981     | 34.981     | 34.981     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063512   | 0.063512   | 0.063512   |   0.0 |  0.18
Output  | 0.00024381 | 0.00024381 | 0.00024381 |   0.0 |  0.00
Modify  | 0.27997    | 0.27997    | 0.27997    |   0.0 |  0.79
Other   |            | 0.0429     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17459.638   -17459.638   -17623.972   -17623.972    317.91551    317.91551    43938.798    43938.798    366.97363    366.97363 
    2000    -17472.41    -17472.41    -17624.51    -17624.51    294.24695    294.24695    43968.616    43968.616   -1379.5285   -1379.5285 
Loop time of 38.3467 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.903     | 37.903     | 37.903     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071618   | 0.071618   | 0.071618   |   0.0 |  0.19
Output  | 0.00015143 | 0.00015143 | 0.00015143 |   0.0 |  0.00
Modify  | 0.31383    | 0.31383    | 0.31383    |   0.0 |  0.82
Other   |            | 0.05783    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901058.0 ave      901058 max      901058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901058
Ave neighs/atom = 225.26450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17472.41    -17472.41    -17624.51    -17624.51    294.24695    294.24695    43968.616    43968.616   -1379.5285   -1379.5285 
    3000   -17467.457   -17467.457   -17631.058   -17631.058    316.49744    316.49744    43943.062    43943.062   -230.90183   -230.90183 
Loop time of 37.7663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.288 ns/day, 10.491 hours/ns, 26.479 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    | 37.34      | 37.34      | 37.34      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070213   | 0.070213   | 0.070213   |   0.0 |  0.19
Output  | 0.00013866 | 0.00013866 | 0.00013866 |   0.0 |  0.00
Modify  | 0.30424    | 0.30424    | 0.30424    |   0.0 |  0.81
Other   |            | 0.05159    |            |       |  0.14

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:      900772.0 ave      900772 max      900772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900772
Ave neighs/atom = 225.19300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17467.457   -17467.457   -17631.058   -17631.058    316.49744    316.49744    43943.062    43943.062   -230.90183   -230.90183 
    4000   -17467.452   -17467.452   -17635.089   -17635.089    324.30539    324.30539     43899.71     43899.71    1308.5757    1308.5757 
Loop time of 37.0103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.334 ns/day, 10.281 hours/ns, 27.020 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.615     | 36.615     | 36.615     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06522    | 0.06522    | 0.06522    |   0.0 |  0.18
Output  | 0.00013286 | 0.00013286 | 0.00013286 |   0.0 |  0.00
Modify  | 0.28584    | 0.28584    | 0.28584    |   0.0 |  0.77
Other   |            | 0.04424    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900446.0 ave      900446 max      900446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900446
Ave neighs/atom = 225.11150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17467.452   -17467.452   -17635.089   -17635.089    324.30539    324.30539     43899.71     43899.71    1308.5757    1308.5757 
    5000   -17471.142   -17471.142   -17631.792   -17631.792    310.78767    310.78767     43920.25     43920.25    413.86332    413.86332 
Loop time of 36.6963 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.193 hours/ns, 27.251 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    | 36.306     | 36.306     | 36.306     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064327   | 0.064327   | 0.064327   |   0.0 |  0.18
Output  | 0.00010255 | 0.00010255 | 0.00010255 |   0.0 |  0.00
Modify  | 0.28258    | 0.28258    | 0.28258    |   0.0 |  0.77
Other   |            | 0.04328    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901376.0 ave      901376 max      901376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901376
Ave neighs/atom = 225.34400
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 = 312.337208722124, Press = -692.591541882752
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17471.142   -17471.142   -17631.792   -17631.792    310.78767    310.78767     43920.25     43920.25    413.86332    413.86332 
    6000   -17466.219   -17466.219   -17632.638   -17632.638    321.94835    321.94835    43977.172    43977.172   -1565.8773   -1565.8773 
Loop time of 36.5482 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.152 hours/ns, 27.361 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.149     | 36.149     | 36.149     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064238   | 0.064238   | 0.064238   |   0.0 |  0.18
Output  | 0.00010568 | 0.00010568 | 0.00010568 |   0.0 |  0.00
Modify  | 0.28984    | 0.28984    | 0.28984    |   0.0 |  0.79
Other   |            | 0.04518    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900728.0 ave      900728 max      900728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900728
Ave neighs/atom = 225.18200
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 = 312.729424715991, Press = -56.6693694033307
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17466.219   -17466.219   -17632.638   -17632.638    321.94835    321.94835    43977.172    43977.172   -1565.8773   -1565.8773 
    7000   -17472.737   -17472.737   -17632.293   -17632.293    308.67026    308.67026    43971.352    43971.352    -1653.419    -1653.419 
Loop time of 37.0093 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.335 ns/day, 10.280 hours/ns, 27.020 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.598     | 36.598     | 36.598     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06491    | 0.06491    | 0.06491    |   0.0 |  0.18
Output  | 7.302e-05  | 7.302e-05  | 7.302e-05  |   0.0 |  0.00
Modify  | 0.2958     | 0.2958     | 0.2958     |   0.0 |  0.80
Other   |            | 0.05035    |            |       |  0.14

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:      900432.0 ave      900432 max      900432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900432
Ave neighs/atom = 225.10800
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 = 313.068979887899, Press = 17.2930328795681
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17472.737   -17472.737   -17632.293   -17632.293    308.67026    308.67026    43971.352    43971.352    -1653.419    -1653.419 
    8000   -17468.157   -17468.157   -17631.275   -17631.275    315.56327    315.56327    43879.265    43879.265    2187.0457    2187.0457 
Loop time of 36.8975 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.249 hours/ns, 27.102 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    | 36.489     | 36.489     | 36.489     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065551   | 0.065551   | 0.065551   |   0.0 |  0.18
Output  | 0.00010502 | 0.00010502 | 0.00010502 |   0.0 |  0.00
Modify  | 0.29579    | 0.29579    | 0.29579    |   0.0 |  0.80
Other   |            | 0.04685    |            |       |  0.13

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:      900762.0 ave      900762 max      900762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900762
Ave neighs/atom = 225.19050
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 = 313.011373396459, Press = 3.1969704444886
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17468.157   -17468.157   -17631.275   -17631.275    315.56327    315.56327    43879.265    43879.265    2187.0457    2187.0457 
    9000    -17474.69    -17474.69   -17635.145   -17635.145    310.41066    310.41066    43902.632    43902.632    927.52729    927.52729 
Loop time of 37.3417 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.373 hours/ns, 26.780 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.925     | 36.925     | 36.925     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066503   | 0.066503   | 0.066503   |   0.0 |  0.18
Output  | 0.00010725 | 0.00010725 | 0.00010725 |   0.0 |  0.00
Modify  | 0.30148    | 0.30148    | 0.30148    |   0.0 |  0.81
Other   |            | 0.04883    |            |       |  0.13

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:      901580.0 ave      901580 max      901580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901580
Ave neighs/atom = 225.39500
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 = 312.695077061402, Press = -14.6451207344146
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17474.69    -17474.69   -17635.145   -17635.145    310.41066    310.41066    43902.632    43902.632    927.52729    927.52729 
   10000   -17467.976   -17467.976   -17629.139   -17629.139    311.78185    311.78185    43965.126    43965.126   -1053.2897   -1053.2897 
Loop time of 36.9617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.267 hours/ns, 27.055 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    | 36.555     | 36.555     | 36.555     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065274   | 0.065274   | 0.065274   |   0.0 |  0.18
Output  | 0.00010252 | 0.00010252 | 0.00010252 |   0.0 |  0.00
Modify  | 0.29642    | 0.29642    | 0.29642    |   0.0 |  0.80
Other   |            | 0.04513    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901038.0 ave      901038 max      901038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901038
Ave neighs/atom = 225.25950
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 = 312.494317336465, Press = -11.1032988752787
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17467.976   -17467.976   -17629.139   -17629.139    311.78185    311.78185    43965.126    43965.126   -1053.2897   -1053.2897 
   11000   -17474.738   -17474.738   -17634.218   -17634.218    308.52502    308.52502    43961.278    43961.278   -1350.1826   -1350.1826 
Loop time of 36.6225 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.359 ns/day, 10.173 hours/ns, 27.306 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    | 36.219     | 36.219     | 36.219     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064742   | 0.064742   | 0.064742   |   0.0 |  0.18
Output  | 0.00010051 | 0.00010051 | 0.00010051 |   0.0 |  0.00
Modify  | 0.29192    | 0.29192    | 0.29192    |   0.0 |  0.80
Other   |            | 0.04701    |            |       |  0.13

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:      900822.0 ave      900822 max      900822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900822
Ave neighs/atom = 225.20550
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 = 312.402736792814, Press = 0.4583785176825
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17474.738   -17474.738   -17634.218   -17634.218    308.52502    308.52502    43961.278    43961.278   -1350.1826   -1350.1826 
   12000   -17471.643   -17471.643   -17630.655   -17630.655     307.6193     307.6193    43887.102    43887.102    1864.4121    1864.4121 
Loop time of 36.8496 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.236 hours/ns, 27.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.444     | 36.444     | 36.444     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06509    | 0.06509    | 0.06509    |   0.0 |  0.18
Output  | 0.00010594 | 0.00010594 | 0.00010594 |   0.0 |  0.00
Modify  | 0.29473    | 0.29473    | 0.29473    |   0.0 |  0.80
Other   |            | 0.04599    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900424.0 ave      900424 max      900424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900424
Ave neighs/atom = 225.10600
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 = 312.501196885842, Press = 2.33813371775787
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17471.643   -17471.643   -17630.655   -17630.655     307.6193     307.6193    43887.102    43887.102    1864.4121    1864.4121 
   13000   -17468.297   -17468.297   -17627.919   -17627.919    308.79889    308.79889    43898.073    43898.073    1494.4309    1494.4309 
Loop time of 37.0214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.334 ns/day, 10.284 hours/ns, 27.011 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    | 36.611     | 36.611     | 36.611     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065553   | 0.065553   | 0.065553   |   0.0 |  0.18
Output  | 0.00011949 | 0.00011949 | 0.00011949 |   0.0 |  0.00
Modify  | 0.29767    | 0.29767    | 0.29767    |   0.0 |  0.80
Other   |            | 0.04655    |            |       |  0.13

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:      901228.0 ave      901228 max      901228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901228
Ave neighs/atom = 225.30700
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 = 312.35066364427, Press = -7.90415662731322
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17468.297   -17468.297   -17627.919   -17627.919    308.79889    308.79889    43898.073    43898.073    1494.4309    1494.4309 
   14000   -17474.326   -17474.326   -17632.438   -17632.438    305.87883    305.87883     43955.63     43955.63   -1069.5625   -1069.5625 
Loop time of 36.6585 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.357 ns/day, 10.183 hours/ns, 27.279 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    | 36.26      | 36.26      | 36.26      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06435    | 0.06435    | 0.06435    |   0.0 |  0.18
Output  | 0.00010114 | 0.00010114 | 0.00010114 |   0.0 |  0.00
Modify  | 0.29041    | 0.29041    | 0.29041    |   0.0 |  0.79
Other   |            | 0.04312    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901376.0 ave      901376 max      901376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901376
Ave neighs/atom = 225.34400
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 = 312.306513619744, Press = -6.94211992178251
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17474.326   -17474.326   -17632.438   -17632.438    305.87883    305.87883     43955.63     43955.63   -1069.5625   -1069.5625 
   15000   -17467.053   -17467.053   -17628.629   -17628.629    312.57964    312.57964    43957.415    43957.415   -728.75798   -728.75798 
Loop time of 36.9895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.336 ns/day, 10.275 hours/ns, 27.035 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    | 36.576     | 36.576     | 36.576     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065227   | 0.065227   | 0.065227   |   0.0 |  0.18
Output  | 0.0001181  | 0.0001181  | 0.0001181  |   0.0 |  0.00
Modify  | 0.29832    | 0.29832    | 0.29832    |   0.0 |  0.81
Other   |            | 0.04972    |            |       |  0.13

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:      900512.0 ave      900512 max      900512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900512
Ave neighs/atom = 225.12800
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 = 312.354038571843, Press = -1.66506392571121
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17467.053   -17467.053   -17628.629   -17628.629    312.57964    312.57964    43957.415    43957.415   -728.75798   -728.75798 
   16000   -17468.248   -17468.248   -17628.957   -17628.957    310.90306    310.90306    43929.945    43929.945    350.23752    350.23752 
Loop time of 37.0506 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.332 ns/day, 10.292 hours/ns, 26.990 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    | 36.639     | 36.639     | 36.639     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065887   | 0.065887   | 0.065887   |   0.0 |  0.18
Output  | 0.00010145 | 0.00010145 | 0.00010145 |   0.0 |  0.00
Modify  | 0.29952    | 0.29952    | 0.29952    |   0.0 |  0.81
Other   |            | 0.04619    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900880.0 ave      900880 max      900880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900880
Ave neighs/atom = 225.22000
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 = 312.463595147984, Press = -0.61477954268962
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17468.248   -17468.248   -17628.957   -17628.957    310.90306    310.90306    43929.945    43929.945    350.23752    350.23752 
   17000   -17464.173   -17464.173   -17627.883   -17627.883    316.70818    316.70818    43917.486    43917.486    956.64742    956.64742 
Loop time of 36.3961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.110 hours/ns, 27.475 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    | 35.997     | 35.997     | 35.997     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064026   | 0.064026   | 0.064026   |   0.0 |  0.18
Output  | 0.00010002 | 0.00010002 | 0.00010002 |   0.0 |  0.00
Modify  | 0.29111    | 0.29111    | 0.29111    |   0.0 |  0.80
Other   |            | 0.04417    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901106.0 ave      901106 max      901106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901106
Ave neighs/atom = 225.27650
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 = 312.506107684145, Press = -2.38261621461734
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17464.173   -17464.173   -17627.883   -17627.883    316.70818    316.70818    43917.486    43917.486    956.64742    956.64742 
   18000     -17470.5     -17470.5   -17631.447   -17631.447    311.36319    311.36319    43913.937    43913.937     880.6553     880.6553 
Loop time of 35.9119 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.976 hours/ns, 27.846 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    | 35.525     | 35.525     | 35.525     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062521   | 0.062521   | 0.062521   |   0.0 |  0.17
Output  | 0.00010156 | 0.00010156 | 0.00010156 |   0.0 |  0.00
Modify  | 0.28288    | 0.28288    | 0.28288    |   0.0 |  0.79
Other   |            | 0.04118    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901398.0 ave      901398 max      901398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901398
Ave neighs/atom = 225.34950
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 = 312.680372731474, Press = -4.03081033878207
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000     -17470.5     -17470.5   -17631.447   -17631.447    311.36319    311.36319    43913.937    43913.937     880.6553     880.6553 
   19000   -17466.981   -17466.981   -17630.512   -17630.512    316.36155    316.36155     43978.76     43978.76   -1499.1458   -1499.1458 
Loop time of 35.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.426 ns/day, 9.893 hours/ns, 28.078 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    | 35.236     | 35.236     | 35.236     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061732   | 0.061732   | 0.061732   |   0.0 |  0.17
Output  | 9.922e-05  | 9.922e-05  | 9.922e-05  |   0.0 |  0.00
Modify  | 0.27834    | 0.27834    | 0.27834    |   0.0 |  0.78
Other   |            | 0.03919    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900940.0 ave      900940 max      900940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900940
Ave neighs/atom = 225.23500
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 = 312.821517395906, Press = -6.79122033865708
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17466.981   -17466.981   -17630.512   -17630.512    316.36155    316.36155     43978.76     43978.76   -1499.1458   -1499.1458 
   20000   -17471.131   -17471.131   -17628.986   -17628.986    305.38234    305.38234    43992.672    43992.672   -2190.1317   -2190.1317 
Loop time of 36.2617 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.383 ns/day, 10.073 hours/ns, 27.577 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    | 35.858     | 35.858     | 35.858     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063971   | 0.063971   | 0.063971   |   0.0 |  0.18
Output  | 0.00010335 | 0.00010335 | 0.00010335 |   0.0 |  0.00
Modify  | 0.29445    | 0.29445    | 0.29445    |   0.0 |  0.81
Other   |            | 0.04485    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900444.0 ave      900444 max      900444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900444
Ave neighs/atom = 225.11100
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 = 312.818067365958, Press = 0.264987502742338
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17471.131   -17471.131   -17628.986   -17628.986    305.38234    305.38234    43992.672    43992.672   -2190.1317   -2190.1317 
   21000   -17467.136   -17467.136   -17627.753   -17627.753    310.72577    310.72577    43921.941    43921.941    789.26872    789.26872 
Loop time of 35.8639 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.409 ns/day, 9.962 hours/ns, 27.883 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    | 35.472     | 35.472     | 35.472     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062246   | 0.062246   | 0.062246   |   0.0 |  0.17
Output  | 9.9312e-05 | 9.9312e-05 | 9.9312e-05 |   0.0 |  0.00
Modify  | 0.28611    | 0.28611    | 0.28611    |   0.0 |  0.80
Other   |            | 0.0431     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900248.0 ave      900248 max      900248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900248
Ave neighs/atom = 225.06200
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 = 312.980292389492, Press = 0.424079413138198
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17467.136   -17467.136   -17627.753   -17627.753    310.72577    310.72577    43921.941    43921.941    789.26872    789.26872 
   22000    -17467.84    -17467.84   -17631.922   -17631.922     317.4283     317.4283    43913.351    43913.351    856.24801    856.24801 
Loop time of 35.7679 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.416 ns/day, 9.936 hours/ns, 27.958 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    | 35.383     | 35.383     | 35.383     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062112   | 0.062112   | 0.062112   |   0.0 |  0.17
Output  | 7.0289e-05 | 7.0289e-05 | 7.0289e-05 |   0.0 |  0.00
Modify  | 0.28216    | 0.28216    | 0.28216    |   0.0 |  0.79
Other   |            | 0.04051    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      901116.0 ave      901116 max      901116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901116
Ave neighs/atom = 225.27900
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 = 313.029722331111, Press = -2.50753082061328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -17467.84    -17467.84   -17631.922   -17631.922     317.4283     317.4283    43913.351    43913.351    856.24801    856.24801 
   23000   -17470.161   -17470.161   -17630.598   -17630.598    310.37622    310.37622    43937.619    43937.619   -159.54869   -159.54869 
Loop time of 36.0157 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.399 ns/day, 10.004 hours/ns, 27.766 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    | 35.621     | 35.621     | 35.621     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063155   | 0.063155   | 0.063155   |   0.0 |  0.18
Output  | 0.00010255 | 0.00010255 | 0.00010255 |   0.0 |  0.00
Modify  | 0.2875     | 0.2875     | 0.2875     |   0.0 |  0.80
Other   |            | 0.04358    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900988.0 ave      900988 max      900988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900988
Ave neighs/atom = 225.24700
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 = 313.145646122671, Press = -3.18163244331742
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17470.161   -17470.161   -17630.598   -17630.598    310.37622    310.37622    43937.619    43937.619   -159.54869   -159.54869 
   24000   -17464.152   -17464.152   -17626.993   -17626.993    315.02765    315.02765    43963.947    43963.947   -846.40334   -846.40334 
Loop time of 36.3229 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.379 ns/day, 10.090 hours/ns, 27.531 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    | 35.916     | 35.916     | 35.916     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063984   | 0.063984   | 0.063984   |   0.0 |  0.18
Output  | 7.1522e-05 | 7.1522e-05 | 7.1522e-05 |   0.0 |  0.00
Modify  | 0.29561    | 0.29561    | 0.29561    |   0.0 |  0.81
Other   |            | 0.04717    |            |       |  0.13

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:      900846.0 ave      900846 max      900846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900846
Ave neighs/atom = 225.21150
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 = 313.198725498575, Press = -2.14359125773655
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17464.152   -17464.152   -17626.993   -17626.993    315.02765    315.02765    43963.947    43963.947   -846.40334   -846.40334 
   25000   -17469.728   -17469.728   -17629.589   -17629.589    309.26184    309.26184    43946.822    43946.822    -448.3843    -448.3843 
Loop time of 35.7967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.414 ns/day, 9.944 hours/ns, 27.935 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    | 35.405     | 35.405     | 35.405     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063012   | 0.063012   | 0.063012   |   0.0 |  0.18
Output  | 9.9181e-05 | 9.9181e-05 | 9.9181e-05 |   0.0 |  0.00
Modify  | 0.28517    | 0.28517    | 0.28517    |   0.0 |  0.80
Other   |            | 0.04383    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900606.0 ave      900606 max      900606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900606
Ave neighs/atom = 225.15150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201558309693, Press = 0.659973904688335
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17469.728   -17469.728   -17629.589   -17629.589    309.26184    309.26184    43946.822    43946.822    -448.3843    -448.3843 
   26000   -17466.492   -17466.492   -17630.076   -17630.076    316.46307    316.46307    43881.349    43881.349    2330.9481    2330.9481 
Loop time of 36.2339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.065 hours/ns, 27.598 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    | 35.836     | 35.836     | 35.836     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063607   | 0.063607   | 0.063607   |   0.0 |  0.18
Output  | 0.00023986 | 0.00023986 | 0.00023986 |   0.0 |  0.00
Modify  | 0.29074    | 0.29074    | 0.29074    |   0.0 |  0.80
Other   |            | 0.04278    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      900750.0 ave      900750 max      900750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900750
Ave neighs/atom = 225.18750
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
43935.7127879212

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0