# 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 5.177976071834564*${_u_distance}
variable latticeconst_converted equal 5.177976071834564*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607183456
Lattice spacing in x,y,z = 5.1779761 5.1779761 5.1779761
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 (51.779761 51.779761 51.779761)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138828.975097663    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*1*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975097663*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975097663 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_475612090600_005#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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -28449.271   -28449.271   -28711.016   -28711.016       253.15       253.15    138828.98    138828.98    2013.8083    2013.8083 
    1000   -28165.793   -28165.793   -28428.921   -28428.921    254.48775    254.48775    139324.41    139324.41    856.98474    856.98474 
Loop time of 10.0897 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.563 ns/day, 2.803 hours/ns, 99.111 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7345     | 9.7345     | 9.7345     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041025   | 0.041025   | 0.041025   |   0.0 |  0.41
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.28417    | 0.28417    | 0.28417    |   0.0 |  2.82
Other   |            | 0.02999    |            |       |  0.30

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -28165.793   -28165.793   -28428.921   -28428.921    254.48775    254.48775    139324.41    139324.41    856.98474    856.98474 
    2000   -28192.559   -28192.559   -28455.842   -28455.842    254.63763    254.63763    139334.17    139334.17    588.55094    588.55094 
Loop time of 11.1373 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.758 ns/day, 3.094 hours/ns, 89.789 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    | 10.779     | 10.779     | 10.779     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040952   | 0.040952   | 0.040952   |   0.0 |  0.37
Output  | 8.04e-05   | 8.04e-05   | 8.04e-05   |   0.0 |  0.00
Modify  | 0.2868     | 0.2868     | 0.2868     |   0.0 |  2.58
Other   |            | 0.03005    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      294516.0 ave      294516 max      294516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294516
Ave neighs/atom = 36.814500
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -28192.559   -28192.559   -28455.842   -28455.842    254.63763    254.63763    139334.17    139334.17    588.55094    588.55094 
    3000   -28180.675   -28180.675   -28456.886   -28456.886    267.14084    267.14084    139366.53    139366.53    480.83295    480.83295 
Loop time of 10.7908 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.007 ns/day, 2.997 hours/ns, 92.671 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    | 10.445     | 10.445     | 10.445     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039827   | 0.039827   | 0.039827   |   0.0 |  0.37
Output  | 5.47e-05   | 5.47e-05   | 5.47e-05   |   0.0 |  0.00
Modify  | 0.27663    | 0.27663    | 0.27663    |   0.0 |  2.56
Other   |            | 0.02894    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293118.0 ave      293118 max      293118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293118
Ave neighs/atom = 36.639750
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -28180.675   -28180.675   -28456.886   -28456.886    267.14084    267.14084    139366.53    139366.53    480.83295    480.83295 
    4000   -28186.154   -28186.154   -28451.171   -28451.171    256.31454    256.31454    139384.45    139384.45    221.28632    221.28632 
Loop time of 11.0048 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.851 ns/day, 3.057 hours/ns, 90.870 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    | 10.655     | 10.655     | 10.655     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039817   | 0.039817   | 0.039817   |   0.0 |  0.36
Output  | 5.31e-05   | 5.31e-05   | 5.31e-05   |   0.0 |  0.00
Modify  | 0.27984    | 0.27984    | 0.27984    |   0.0 |  2.54
Other   |            | 0.02957    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292878.0 ave      292878 max      292878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292878
Ave neighs/atom = 36.609750
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28186.154   -28186.154   -28451.171   -28451.171    256.31454    256.31454    139384.45    139384.45    221.28632    221.28632 
    5000   -28186.949   -28186.949   -28445.195   -28445.195     249.7653     249.7653    139378.09    139378.09    273.37789    273.37789 
Loop time of 10.9071 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.921 ns/day, 3.030 hours/ns, 91.683 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    | 10.561     | 10.561     | 10.561     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03962    | 0.03962    | 0.03962    |   0.0 |  0.36
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.27764    | 0.27764    | 0.27764    |   0.0 |  2.55
Other   |            | 0.02896    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293416.0 ave      293416 max      293416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293416
Ave neighs/atom = 36.677000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.468039032112, Press = 138.562858183142
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28186.949   -28186.949   -28445.195   -28445.195     249.7653     249.7653    139378.09    139378.09    273.37789    273.37789 
    6000   -28182.283   -28182.283   -28439.811   -28439.811    249.07182    249.07182    139405.88    139405.88    105.99027    105.99027 
Loop time of 10.8843 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.938 ns/day, 3.023 hours/ns, 91.876 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    | 10.534     | 10.534     | 10.534     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0396     | 0.0396     | 0.0396     |   0.0 |  0.36
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.28194    | 0.28194    | 0.28194    |   0.0 |  2.59
Other   |            | 0.02894    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293944.0 ave      293944 max      293944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293944
Ave neighs/atom = 36.743000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.73098628778, Press = 6.13091792057
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28182.283   -28182.283   -28439.811   -28439.811    249.07182    249.07182    139405.88    139405.88    105.99027    105.99027 
    7000   -28187.586   -28187.586   -28449.237   -28449.237    253.05898    253.05898    139394.11    139394.11    197.58139    197.58139 
Loop time of 10.6462 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.116 ns/day, 2.957 hours/ns, 93.930 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    | 10.3       | 10.3       | 10.3       |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039148   | 0.039148   | 0.039148   |   0.0 |  0.37
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.27825    | 0.27825    | 0.27825    |   0.0 |  2.61
Other   |            | 0.02854    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293798.0 ave      293798 max      293798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293798
Ave neighs/atom = 36.724750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.012837011409, Press = 2.85881916794627
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28187.586   -28187.586   -28449.237   -28449.237    253.05898    253.05898    139394.11    139394.11    197.58139    197.58139 
    8000   -28180.432   -28180.432   -28443.414   -28443.414    254.34702    254.34702    139386.24    139386.24    267.06387    267.06387 
Loop time of 10.4432 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.273 ns/day, 2.901 hours/ns, 95.756 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    | 10.102     | 10.102     | 10.102     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038755   | 0.038755   | 0.038755   |   0.0 |  0.37
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.27426    | 0.27426    | 0.27426    |   0.0 |  2.63
Other   |            | 0.02803    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293266.0 ave      293266 max      293266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293266
Ave neighs/atom = 36.658250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.042271359201, Press = 2.22343508768635
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -28180.432   -28180.432   -28443.414   -28443.414    254.34702    254.34702    139386.24    139386.24    267.06387    267.06387 
    9000   -28186.763   -28186.763   -28436.681   -28436.681     241.7116     241.7116    139339.88    139339.88    576.86404    576.86404 
Loop time of 10.8699 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.949 ns/day, 3.019 hours/ns, 91.997 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    | 10.519     | 10.519     | 10.519     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039656   | 0.039656   | 0.039656   |   0.0 |  0.36
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.28246    | 0.28246    | 0.28246    |   0.0 |  2.60
Other   |            | 0.02921    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293656.0 ave      293656 max      293656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293656
Ave neighs/atom = 36.707000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.00605373345, Press = 0.897245961156016
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28186.763   -28186.763   -28436.681   -28436.681     241.7116     241.7116    139339.88    139339.88    576.86404    576.86404 
   10000   -28182.765   -28182.765   -28436.627   -28436.627    245.52594    245.52594    139265.56    139265.56     1130.491     1130.491 
Loop time of 11.0026 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.853 ns/day, 3.056 hours/ns, 90.887 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    | 10.649     | 10.649     | 10.649     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039935   | 0.039935   | 0.039935   |   0.0 |  0.36
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.28464    | 0.28464    | 0.28464    |   0.0 |  2.59
Other   |            | 0.02946    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      294206.0 ave      294206 max      294206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294206
Ave neighs/atom = 36.775750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.094206540262, Press = 1.97267934834155
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -28182.765   -28182.765   -28436.627   -28436.627    245.52594    245.52594    139265.56    139265.56     1130.491     1130.491 
   11000   -28182.073   -28182.073   -28437.916   -28437.916     247.4417     247.4417     139296.5     139296.5    851.11074    851.11074 
Loop time of 11.0122 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.846 ns/day, 3.059 hours/ns, 90.808 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    | 10.658     | 10.658     | 10.658     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04013    | 0.04013    | 0.04013    |   0.0 |  0.36
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.28471    | 0.28471    | 0.28471    |   0.0 |  2.59
Other   |            | 0.02937    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      294498.0 ave      294498 max      294498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294498
Ave neighs/atom = 36.812250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.05810553721, Press = 2.1781563632076
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28182.073   -28182.073   -28437.916   -28437.916     247.4417     247.4417     139296.5     139296.5    851.11074    851.11074 
   12000   -28189.453   -28189.453   -28442.211   -28442.211    244.45857    244.45857    139361.57    139361.57    348.26142    348.26142 
Loop time of 10.7425 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.043 ns/day, 2.984 hours/ns, 93.088 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    | 10.395     | 10.395     | 10.395     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039337   | 0.039337   | 0.039337   |   0.0 |  0.37
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27907    | 0.27907    | 0.27907    |   0.0 |  2.60
Other   |            | 0.02864    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      294274.0 ave      294274 max      294274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294274
Ave neighs/atom = 36.784250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.051155013333, Press = 1.40956167231694
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28189.453   -28189.453   -28442.211   -28442.211    244.45857    244.45857    139361.57    139361.57    348.26142    348.26142 
   13000   -28185.156   -28185.156   -28447.986   -28447.986     254.1992     254.1992    139376.97    139376.97    347.70198    347.70198 
Loop time of 10.962 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.882 ns/day, 3.045 hours/ns, 91.224 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    | 10.608     | 10.608     | 10.608     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039911   | 0.039911   | 0.039911   |   0.0 |  0.36
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.28427    | 0.28427    | 0.28427    |   0.0 |  2.59
Other   |            | 0.0295     |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      294210.0 ave      294210 max      294210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294210
Ave neighs/atom = 36.776250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.013811789466, Press = 0.796743958528233
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28185.156   -28185.156   -28447.986   -28447.986     254.1992     254.1992    139376.97    139376.97    347.70198    347.70198 
   14000   -28189.155   -28189.155   -28445.765   -28445.765    248.18364    248.18364    139384.56    139384.56    259.92805    259.92805 
Loop time of 10.8248 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.982 ns/day, 3.007 hours/ns, 92.380 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    | 10.474     | 10.474     | 10.474     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039371   | 0.039371   | 0.039371   |   0.0 |  0.36
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.28226    | 0.28226    | 0.28226    |   0.0 |  2.61
Other   |            | 0.02908    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293202.0 ave      293202 max      293202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293202
Ave neighs/atom = 36.650250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.892739497922, Press = 0.30067424881626
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28189.155   -28189.155   -28445.765   -28445.765    248.18364    248.18364    139384.56    139384.56    259.92805    259.92805 
   15000   -28184.367   -28184.367   -28442.757   -28442.757    249.90512    249.90512     139341.5     139341.5    600.72131    600.72131 
Loop time of 10.8613 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.955 ns/day, 3.017 hours/ns, 92.070 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    | 10.509     | 10.509     | 10.509     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039595   | 0.039595   | 0.039595   |   0.0 |  0.36
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.28299    | 0.28299    | 0.28299    |   0.0 |  2.61
Other   |            | 0.0292     |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293282.0 ave      293282 max      293282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293282
Ave neighs/atom = 36.660250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.853852523705, Press = 0.255778651725584
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28184.367   -28184.367   -28442.757   -28442.757    249.90512    249.90512     139341.5     139341.5    600.72131    600.72131 
   16000   -28189.307   -28189.307   -28449.023   -28449.023    251.18786    251.18786    139321.37    139321.37    658.75783    658.75783 
Loop time of 10.9644 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.880 ns/day, 3.046 hours/ns, 91.204 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    | 10.611     | 10.611     | 10.611     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039976   | 0.039976   | 0.039976   |   0.0 |  0.36
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28386    | 0.28386    | 0.28386    |   0.0 |  2.59
Other   |            | 0.02936    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293680.0 ave      293680 max      293680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293680
Ave neighs/atom = 36.710000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.76746550795, Press = 0.386413369158985
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28189.307   -28189.307   -28449.023   -28449.023    251.18786    251.18786    139321.37    139321.37    658.75783    658.75783 
   17000   -28184.327   -28184.327   -28446.129   -28446.129    253.20478    253.20478    139325.89    139325.89    650.22625    650.22625 
Loop time of 10.933 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.903 ns/day, 3.037 hours/ns, 91.466 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    | 10.58      | 10.58      | 10.58      |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039752   | 0.039752   | 0.039752   |   0.0 |  0.36
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.28357    | 0.28357    | 0.28357    |   0.0 |  2.59
Other   |            | 0.0293     |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293432.0 ave      293432 max      293432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293432
Ave neighs/atom = 36.679000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.756237664407, Press = 0.973656683659471
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28184.327   -28184.327   -28446.129   -28446.129    253.20478    253.20478    139325.89    139325.89    650.22625    650.22625 
   18000   -28185.407   -28185.407   -28448.993   -28448.993    254.93016    254.93016    139322.13    139322.13    717.71091    717.71091 
Loop time of 11.1471 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.751 ns/day, 3.096 hours/ns, 89.710 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    | 10.788     | 10.788     | 10.788     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040424   | 0.040424   | 0.040424   |   0.0 |  0.36
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.28872    | 0.28872    | 0.28872    |   0.0 |  2.59
Other   |            | 0.0298     |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293660.0 ave      293660 max      293660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293660
Ave neighs/atom = 36.707500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.734681732969, Press = 1.43404062643555
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -28185.407   -28185.407   -28448.993   -28448.993    254.93016    254.93016    139322.13    139322.13    717.71091    717.71091 
   19000   -28179.646   -28179.646   -28439.223   -28439.223    251.05397    251.05397    139339.89    139339.89    620.53937    620.53937 
Loop time of 10.9234 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.910 ns/day, 3.034 hours/ns, 91.546 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    | 10.571     | 10.571     | 10.571     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039592   | 0.039592   | 0.039592   |   0.0 |  0.36
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.28313    | 0.28313    | 0.28313    |   0.0 |  2.59
Other   |            | 0.02922    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293438.0 ave      293438 max      293438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293438
Ave neighs/atom = 36.679750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.794904933448, Press = 2.21887031954866
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -28179.646   -28179.646   -28439.223   -28439.223    251.05397    251.05397    139339.89    139339.89    620.53937    620.53937 
   20000   -28187.138   -28187.138    -28450.97    -28450.97    255.16816    255.16816    139397.61    139397.61    128.01292    128.01292 
Loop time of 10.3832 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.321 ns/day, 2.884 hours/ns, 96.309 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    | 10.046     | 10.046     | 10.046     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037915   | 0.037915   | 0.037915   |   0.0 |  0.37
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27148    | 0.27148    | 0.27148    |   0.0 |  2.61
Other   |            | 0.02758    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293934.0 ave      293934 max      293934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293934
Ave neighs/atom = 36.741750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.818036886549, Press = 1.6875158165098
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -28187.138   -28187.138    -28450.97    -28450.97    255.16816    255.16816    139397.61    139397.61    128.01292    128.01292 
   21000   -28187.187   -28187.187   -28449.229   -28449.229    253.43747    253.43747    139427.07    139427.07   -40.546185   -40.546185 
Loop time of 10.396 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.311 ns/day, 2.888 hours/ns, 96.191 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    | 10.059     | 10.059     | 10.059     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038048   | 0.038048   | 0.038048   |   0.0 |  0.37
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.2717     | 0.2717     | 0.2717     |   0.0 |  2.61
Other   |            | 0.0274     |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292970.0 ave      292970 max      292970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292970
Ave neighs/atom = 36.621250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.887265611306, Press = 1.13175278374742
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -28187.187   -28187.187   -28449.229   -28449.229    253.43747    253.43747    139427.07    139427.07   -40.546185   -40.546185 
   22000   -28182.404   -28182.404   -28441.639   -28441.639    250.72234    250.72234    139446.15    139446.15   -162.42266   -162.42266 
Loop time of 10.2148 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.458 ns/day, 2.837 hours/ns, 97.897 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    | 9.8818     | 9.8818     | 9.8818     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037533   | 0.037533   | 0.037533   |   0.0 |  0.37
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.26848    | 0.26848    | 0.26848    |   0.0 |  2.63
Other   |            | 0.02694    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292960.0 ave      292960 max      292960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292960
Ave neighs/atom = 36.620000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.867406756731, Press = 0.943553556111128
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -28182.404   -28182.404   -28441.639   -28441.639    250.72234    250.72234    139446.15    139446.15   -162.42266   -162.42266 
   23000   -28180.823   -28180.823   -28447.754   -28447.754    258.16592    258.16592    139436.04    139436.04   -37.967322   -37.967322 
Loop time of 10.1976 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.473 ns/day, 2.833 hours/ns, 98.062 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    | 9.866      | 9.866      | 9.866      |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037126   | 0.037126   | 0.037126   |   0.0 |  0.36
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.26799    | 0.26799    | 0.26799    |   0.0 |  2.63
Other   |            | 0.02653    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293304.0 ave      293304 max      293304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293304
Ave neighs/atom = 36.663000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.869673861433, Press = 1.22349296049485
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -28180.823   -28180.823   -28447.754   -28447.754    258.16592    258.16592    139436.04    139436.04   -37.967322   -37.967322 
   24000   -28183.825   -28183.825   -28456.535   -28456.535     263.7542     263.7542    139461.68    139461.68   -231.17986   -231.17986 
Loop time of 9.99179 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.647 ns/day, 2.775 hours/ns, 100.082 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    | 9.6644     | 9.6644     | 9.6644     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036927   | 0.036927   | 0.036927   |   0.0 |  0.37
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.26452    | 0.26452    | 0.26452    |   0.0 |  2.65
Other   |            | 0.02589    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      293048.0 ave      293048 max      293048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293048
Ave neighs/atom = 36.631000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.845354755255, Press = 1.50059589603249
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -28183.825   -28183.825   -28456.535   -28456.535     263.7542     263.7542    139461.68    139461.68   -231.17986   -231.17986 
   25000   -28182.591   -28182.591   -28441.161   -28441.161    250.07969    250.07969    139517.14    139517.14   -664.28957   -664.28957 
Loop time of 9.61512 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.986 ns/day, 2.671 hours/ns, 104.003 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    | 9.2981     | 9.2981     | 9.2981     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035812   | 0.035812   | 0.035812   |   0.0 |  0.37
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.25672    | 0.25672    | 0.25672    |   0.0 |  2.67
Other   |            | 0.02447    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292142.0 ave      292142 max      292142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292142
Ave neighs/atom = 36.517750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.832437117946, Press = 1.65919476912519
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -28182.591   -28182.591   -28441.161   -28441.161    250.07969    250.07969    139517.14    139517.14   -664.28957   -664.28957 
   26000   -28185.221   -28185.221   -28448.645   -28448.645    254.77381    254.77381    139467.69    139467.69   -310.94293   -310.94293 
Loop time of 9.50589 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.089 ns/day, 2.641 hours/ns, 105.198 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    | 9.1915     | 9.1915     | 9.1915     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035562   | 0.035562   | 0.035562   |   0.0 |  0.37
Output  | 5.93e-05   | 5.93e-05   | 5.93e-05   |   0.0 |  0.00
Modify  | 0.25482    | 0.25482    | 0.25482    |   0.0 |  2.68
Other   |            | 0.02397    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292952.0 ave      292952 max      292952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292952
Ave neighs/atom = 36.619000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.850006061183, Press = 0.787859793138839
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -28185.221   -28185.221   -28448.645   -28448.645    254.77381    254.77381    139467.69    139467.69   -310.94293   -310.94293 
   27000   -28183.949   -28183.949   -28445.219   -28445.219    252.69022    252.69022    139455.73    139455.73   -222.22374   -222.22374 
Loop time of 9.62083 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.981 ns/day, 2.672 hours/ns, 103.941 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    | 9.3054     | 9.3054     | 9.3054     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035474   | 0.035474   | 0.035474   |   0.0 |  0.37
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.25568    | 0.25568    | 0.25568    |   0.0 |  2.66
Other   |            | 0.02419    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292782.0 ave      292782 max      292782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292782
Ave neighs/atom = 36.597750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.920503821461, Press = 0.467359155611139
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -28183.949   -28183.949   -28445.219   -28445.219    252.69022    252.69022    139455.73    139455.73   -222.22374   -222.22374 
   28000   -28182.148   -28182.148   -28446.405   -28446.405    255.58048    255.58048    139451.62    139451.62   -156.92782   -156.92782 
Loop time of 9.61785 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.983 ns/day, 2.672 hours/ns, 103.973 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    | 9.3007     | 9.3007     | 9.3007     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035729   | 0.035729   | 0.035729   |   0.0 |  0.37
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.25696    | 0.25696    | 0.25696    |   0.0 |  2.67
Other   |            | 0.02443    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292832.0 ave      292832 max      292832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292832
Ave neighs/atom = 36.604000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.935449722088, Press = 0.325707444735953
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -28182.148   -28182.148   -28446.405   -28446.405    255.58048    255.58048    139451.62    139451.62   -156.92782   -156.92782 
   29000   -28183.661   -28183.661   -28445.582   -28445.582     253.3203     253.3203    139503.13    139503.13   -548.80584   -548.80584 
Loop time of 9.51506 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.080 ns/day, 2.643 hours/ns, 105.097 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    | 9.2016     | 9.2016     | 9.2016     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035451   | 0.035451   | 0.035451   |   0.0 |  0.37
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.25405    | 0.25405    | 0.25405    |   0.0 |  2.67
Other   |            | 0.02389    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      292930.0 ave      292930 max      292930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292930
Ave neighs/atom = 36.616250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
139424.068069208

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0