# 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 3.6150126680731782*${_u_distance}
variable latticeconst_converted equal 3.6150126680731782*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61501266807318
Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.150127 36.150127 36.150127)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.150127 36.150127 36.150127)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47242.1300244323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.1300244323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.1300244323 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_028979335952_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13998.129     -13998.129     -14160         -14160          313.15         313.15         47242.13       47242.13       3659.8232      3659.8232    
      1000  -13832.522     -13832.522     -13999.389     -13999.389      322.81691      322.81691      47970.062      47970.062     -1719.8321     -1719.8321    
Loop time of 564.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.745 hours/ns, 1.772 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    | 563.35     | 563.35     | 563.35     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14934    | 0.14934    | 0.14934    |   0.0 |  0.03
Output  | 0.00024184 | 0.00024184 | 0.00024184 |   0.0 |  0.00
Modify  | 0.68369    | 0.68369    | 0.68369    |   0.0 |  0.12
Other   |            | 0.09743    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13832.522     -13832.522     -13999.389     -13999.389      322.81691      322.81691      47970.062      47970.062     -1719.8321     -1719.8321    
      2000  -13840.886     -13840.886     -14007.178     -14007.178      321.70339      321.70339      47918.451      47918.451     -1021.1394     -1021.1394    
Loop time of 583.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.146 hours/ns, 1.713 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    | 582.77     | 582.77     | 582.77     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15152    | 0.15152    | 0.15152    |   0.0 |  0.03
Output  | 0.00035055 | 0.00035055 | 0.00035055 |   0.0 |  0.00
Modify  | 0.70214    | 0.70214    | 0.70214    |   0.0 |  0.12
Other   |            | 0.09871    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531048 ave      531048 max      531048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531048
Ave neighs/atom = 132.762
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13840.886     -13840.886     -14007.178     -14007.178      321.70339      321.70339      47918.451      47918.451     -1021.1394     -1021.1394    
      3000  -13837.383     -13837.383     -13998.815     -13998.815      312.30169      312.30169      47866.981      47866.981      1055.0461      1055.0461    
Loop time of 583.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.214 hours/ns, 1.712 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    | 583.02     | 583.02     | 583.02     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15129    | 0.15129    | 0.15129    |   0.0 |  0.03
Output  | 0.00022866 | 0.00022866 | 0.00022866 |   0.0 |  0.00
Modify  | 0.69457    | 0.69457    | 0.69457    |   0.0 |  0.12
Other   |            | 0.09939    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       532324 ave      532324 max      532324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532324
Ave neighs/atom = 133.081
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13837.383     -13837.383     -13998.815     -13998.815      312.30169      312.30169      47866.981      47866.981      1055.0461      1055.0461    
      4000  -13840.605     -13840.605     -14000.399     -14000.399      309.13316      309.13316      47899.179      47899.179     -63.561055     -63.561055    
Loop time of 586.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.850 hours/ns, 1.706 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    | 585.31     | 585.31     | 585.31     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15169    | 0.15169    | 0.15169    |   0.0 |  0.03
Output  | 0.00023184 | 0.00023184 | 0.00023184 |   0.0 |  0.00
Modify  | 0.70146    | 0.70146    | 0.70146    |   0.0 |  0.12
Other   |            | 0.09807    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531600 ave      531600 max      531600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531600
Ave neighs/atom = 132.9
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13840.605     -13840.605     -14000.399     -14000.399      309.13316      309.13316      47899.179      47899.179     -63.561055     -63.561055    
      5000  -13837.024     -13837.024     -14001.218     -14001.218      317.64528      317.64528      47902.739      47902.739     -85.030215     -85.030215    
Loop time of 580.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.149 ns/day, 161.125 hours/ns, 1.724 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    | 579.1      | 579.1      | 579.1      |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15089    | 0.15089    | 0.15089    |   0.0 |  0.03
Output  | 0.0002445  | 0.0002445  | 0.0002445  |   0.0 |  0.00
Modify  | 0.6958     | 0.6958     | 0.6958     |   0.0 |  0.12
Other   |            | 0.09812    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531886 ave      531886 max      531886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531886
Ave neighs/atom = 132.9715
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 = 315.536438110473, Press = -424.39051158492
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13837.024     -13837.024     -14001.218     -14001.218      317.64528      317.64528      47902.739      47902.739     -85.030215     -85.030215    
      6000  -13839.834     -13839.834     -13999.873     -13999.873      309.60592      309.60592      47877.755      47877.755      649.83229      649.83229    
Loop time of 592.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.569 hours/ns, 1.688 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    | 591.45     | 591.45     | 591.45     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15329    | 0.15329    | 0.15329    |   0.0 |  0.03
Output  | 0.00018905 | 0.00018905 | 0.00018905 |   0.0 |  0.00
Modify  | 0.74484    | 0.74484    | 0.74484    |   0.0 |  0.13
Other   |            | 0.09975    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531762 ave      531762 max      531762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531762
Ave neighs/atom = 132.9405
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 = 312.508517880989, Press = -3.56062769684068
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13839.834     -13839.834     -13999.873     -13999.873      309.60592      309.60592      47877.755      47877.755      649.83229      649.83229    
      7000  -13839.34      -13839.34      -14001.165     -14001.165      313.05962      313.05962      47933.746      47933.746     -1101.1375     -1101.1375    
Loop time of 591.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.179 hours/ns, 1.692 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    | 590.05     | 590.05     | 590.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15281    | 0.15281    | 0.15281    |   0.0 |  0.03
Output  | 0.00018637 | 0.00018637 | 0.00018637 |   0.0 |  0.00
Modify  | 0.7423     | 0.7423     | 0.7423     |   0.0 |  0.13
Other   |            | 0.09916    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531684 ave      531684 max      531684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531684
Ave neighs/atom = 132.921
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 = 313.187542228153, Press = -17.0058325481516
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13839.34      -13839.34      -14001.165     -14001.165      313.05962      313.05962      47933.746      47933.746     -1101.1375     -1101.1375    
      8000  -13834.762     -13834.762     -14001.348     -14001.348      322.27332      322.27332      47852.14       47852.14       1342.3273      1342.3273    
Loop time of 590.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.124 hours/ns, 1.692 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    | 589.85     | 589.85     | 589.85     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15396    | 0.15396    | 0.15396    |   0.0 |  0.03
Output  | 0.0001906  | 0.0001906  | 0.0001906  |   0.0 |  0.00
Modify  | 0.74545    | 0.74545    | 0.74545    |   0.0 |  0.13
Other   |            | 0.09979    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531682 ave      531682 max      531682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531682
Ave neighs/atom = 132.9205
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 = 313.207501684839, Press = -14.8227160562638
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13834.762     -13834.762     -14001.348     -14001.348      322.27332      322.27332      47852.14       47852.14       1342.3273      1342.3273    
      9000  -13840.978     -13840.978     -14002.184     -14002.184      311.86501      311.86501      47889.818      47889.818      117.2669       117.2669     
Loop time of 591.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.170 hours/ns, 1.692 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    | 590.01     | 590.01     | 590.01     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15342    | 0.15342    | 0.15342    |   0.0 |  0.03
Output  | 0.0001891  | 0.0001891  | 0.0001891  |   0.0 |  0.00
Modify  | 0.74676    | 0.74676    | 0.74676    |   0.0 |  0.13
Other   |            | 0.1001     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531988 ave      531988 max      531988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531988
Ave neighs/atom = 132.997
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 = 313.584480924223, Press = 15.2164276489099
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13840.978     -13840.978     -14002.184     -14002.184      311.86501      311.86501      47889.818      47889.818      117.2669       117.2669     
     10000  -13837.549     -13837.549     -13999.727     -13999.727      313.74391      313.74391      47949.557      47949.557     -1336.4749     -1336.4749    
Loop time of 591.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.432 hours/ns, 1.689 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    | 590.96     | 590.96     | 590.96     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15188    | 0.15188    | 0.15188    |   0.0 |  0.03
Output  | 0.00019033 | 0.00019033 | 0.00019033 |   0.0 |  0.00
Modify  | 0.7399     | 0.7399     | 0.7399     |   0.0 |  0.12
Other   |            | 0.09925    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       532148 ave      532148 max      532148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532148
Ave neighs/atom = 133.037
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 = 313.551234578639, Press = -9.62824726901026
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13837.549     -13837.549     -13999.727     -13999.727      313.74391      313.74391      47949.557      47949.557     -1336.4749     -1336.4749    
     11000  -13843.056     -13843.056     -14003.224     -14003.224      309.85569      309.85569      47850.644      47850.644      1108.5524      1108.5524    
Loop time of 594.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.145 ns/day, 165.127 hours/ns, 1.682 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    | 593.46     | 593.46     | 593.46     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15166    | 0.15166    | 0.15166    |   0.0 |  0.03
Output  | 0.000192   | 0.000192   | 0.000192   |   0.0 |  0.00
Modify  | 0.74086    | 0.74086    | 0.74086    |   0.0 |  0.12
Other   |            | 0.09928    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531440 ave      531440 max      531440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531440
Ave neighs/atom = 132.86
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 = 313.373459216799, Press = -4.36458688092496
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13843.056     -13843.056     -14003.224     -14003.224      309.85569      309.85569      47850.644      47850.644      1108.5524      1108.5524    
     12000  -13836.188     -13836.188     -14001.655     -14001.655      320.10837      320.10837      47921.655      47921.655     -666.27656     -666.27656    
Loop time of 591.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.231 hours/ns, 1.691 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    | 590.24     | 590.24     | 590.24     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15279    | 0.15279    | 0.15279    |   0.0 |  0.03
Output  | 0.00018922 | 0.00018922 | 0.00018922 |   0.0 |  0.00
Modify  | 0.74273    | 0.74273    | 0.74273    |   0.0 |  0.13
Other   |            | 0.09975    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531996 ave      531996 max      531996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531996
Ave neighs/atom = 132.999
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 = 313.246055853804, Press = 1.00350698699472
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13836.188     -13836.188     -14001.655     -14001.655      320.10837      320.10837      47921.655      47921.655     -666.27656     -666.27656    
     13000  -13841.126     -13841.126     -14001.004     -14001.004      309.29484      309.29484      47900.709      47900.709     -124.96686     -124.96686    
Loop time of 585.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.510 hours/ns, 1.709 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    | 584.05     | 584.05     | 584.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15206    | 0.15206    | 0.15206    |   0.0 |  0.03
Output  | 0.00023515 | 0.00023515 | 0.00023515 |   0.0 |  0.00
Modify  | 0.73188    | 0.73188    | 0.73188    |   0.0 |  0.13
Other   |            | 0.09957    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531616 ave      531616 max      531616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531616
Ave neighs/atom = 132.904
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 = 313.056796777809, Press = -6.9021044768911
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13841.126     -13841.126     -14001.004     -14001.004      309.29484      309.29484      47900.709      47900.709     -124.96686     -124.96686    
     14000  -13837.513     -13837.513     -13999.783     -13999.783      313.92371      313.92371      47782.7        47782.7        3421.4957      3421.4957    
Loop time of 586.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.791 hours/ns, 1.706 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    | 585.06     | 585.06     | 585.06     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15103    | 0.15103    | 0.15103    |   0.0 |  0.03
Output  | 0.00041261 | 0.00041261 | 0.00041261 |   0.0 |  0.00
Modify  | 0.73145    | 0.73145    | 0.73145    |   0.0 |  0.12
Other   |            | 0.09873    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531682 ave      531682 max      531682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531682
Ave neighs/atom = 132.9205
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 = 312.924905343623, Press = 2.08368607687369
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13837.513     -13837.513     -13999.783     -13999.783      313.92371      313.92371      47782.7        47782.7        3421.4957      3421.4957    
     15000  -13837.39      -13837.39      -13997.727     -13997.727      310.18211      310.18211      47966.568      47966.568     -1735.7346     -1735.7346    
Loop time of 591.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.350 hours/ns, 1.690 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    | 590.66     | 590.66     | 590.66     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15285    | 0.15285    | 0.15285    |   0.0 |  0.03
Output  | 0.00019126 | 0.00019126 | 0.00019126 |   0.0 |  0.00
Modify  | 0.743      | 0.743      | 0.743      |   0.0 |  0.13
Other   |            | 0.09892    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       532292 ave      532292 max      532292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532292
Ave neighs/atom = 133.073
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 = 312.768518084085, Press = 2.25633231986942
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13837.39      -13837.39      -13997.727     -13997.727      310.18211      310.18211      47966.568      47966.568     -1735.7346     -1735.7346    
     16000  -13840.791     -13840.791     -14001.392     -14001.392      310.69347      310.69347      47902.619      47902.619     -184.5614      -184.5614     
Loop time of 584.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.314 hours/ns, 1.711 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    | 583.35     | 583.35     | 583.35     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15099    | 0.15099    | 0.15099    |   0.0 |  0.03
Output  | 0.00024502 | 0.00024502 | 0.00024502 |   0.0 |  0.00
Modify  | 0.72902    | 0.72902    | 0.72902    |   0.0 |  0.12
Other   |            | 0.09952    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531142 ave      531142 max      531142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531142
Ave neighs/atom = 132.7855
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 = 312.78726344408, Press = -5.87798560485421
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13840.791     -13840.791     -14001.392     -14001.392      310.69347      310.69347      47902.619      47902.619     -184.5614      -184.5614     
     17000  -13838.742     -13838.742     -14000.281     -14000.281      312.50955      312.50955      47852.006      47852.006      1326.6352      1326.6352    
Loop time of 586.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.947 hours/ns, 1.705 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    | 585.62     | 585.62     | 585.62     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.03
Output  | 0.00028738 | 0.00028738 | 0.00028738 |   0.0 |  0.00
Modify  | 0.73768    | 0.73768    | 0.73768    |   0.0 |  0.13
Other   |            | 0.1001     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531766 ave      531766 max      531766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531766
Ave neighs/atom = 132.9415
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
47898.3696308752

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0