# 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 4.0499990060925475*${_u_distance}
variable latticeconst_converted equal 4.0499990060925475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999900609255
Lattice spacing in x,y,z = 4.0499990 4.0499990 4.0499990
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 (40.499990 40.499990 40.499990)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499990 40.499990 40.499990)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.0760923112    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*1*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0760923112*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0760923112 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_093637366498_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.467   -13288.467       -13440       -13440       293.15       293.15    66430.076    66430.076    2436.4795    2436.4795 
    1000   -13124.729   -13124.729   -13285.062   -13285.062    310.17502    310.17502     67486.02     67486.02    1070.6244    1070.6244 
Loop time of 632.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 175.591 hours/ns, 1.582 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    | 631.24     | 631.24     | 631.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14253    | 0.14253    | 0.14253    |   0.0 |  0.02
Output  | 0.00026922 | 0.00026922 | 0.00026922 |   0.0 |  0.00
Modify  | 0.64382    | 0.64382    | 0.64382    |   0.0 |  0.10
Other   |            | 0.09796    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13124.729   -13124.729   -13285.062   -13285.062    310.17502    310.17502     67486.02     67486.02    1070.6244    1070.6244 
    2000   -13138.206   -13138.206   -13290.658   -13290.658    294.92803    294.92803    67507.317    67507.317    279.36594    279.36594 
Loop time of 678.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.415 hours/ns, 1.474 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    | 677.36     | 677.36     | 677.36     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14977    | 0.14977    | 0.14977    |   0.0 |  0.02
Output  | 0.00021937 | 0.00021937 | 0.00021937 |   0.0 |  0.00
Modify  | 0.68557    | 0.68557    | 0.68557    |   0.0 |  0.10
Other   |            | 0.09939    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5928.00 ave        5928 max        5928 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:      538748.0 ave      538748 max      538748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538748
Ave neighs/atom = 134.68700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13138.206   -13138.206   -13290.658   -13290.658    294.92803    294.92803    67507.317    67507.317    279.36594    279.36594 
    3000    -13132.76    -13132.76   -13282.095   -13282.095    288.89741    288.89741     67535.29     67535.29    425.35363    425.35363 
Loop time of 728.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.387 hours/ns, 1.373 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 727.57     | 727.57     | 727.57     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15939    | 0.15939    | 0.15939    |   0.0 |  0.02
Output  | 0.00021801 | 0.00021801 | 0.00021801 |   0.0 |  0.00
Modify  | 0.76047    | 0.76047    | 0.76047    |   0.0 |  0.10
Other   |            | 0.1056     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5989.00 ave        5989 max        5989 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:      538686.0 ave      538686 max      538686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538686
Ave neighs/atom = 134.67150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13132.76    -13132.76   -13282.095   -13282.095    288.89741    288.89741     67535.29     67535.29    425.35363    425.35363 
    4000   -13132.746   -13132.746   -13289.132   -13289.132    302.53988    302.53988    67563.198    67563.198   -198.07034   -198.07034 
Loop time of 684.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.126 ns/day, 190.247 hours/ns, 1.460 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    | 683.94     | 683.94     | 683.94     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15149    | 0.15149    | 0.15149    |   0.0 |  0.02
Output  | 0.00021674 | 0.00021674 | 0.00021674 |   0.0 |  0.00
Modify  | 0.69883    | 0.69883    | 0.69883    |   0.0 |  0.10
Other   |            | 0.1011     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5940.00 ave        5940 max        5940 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:      538786.0 ave      538786 max      538786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538786
Ave neighs/atom = 134.69650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13132.746   -13132.746   -13289.132   -13289.132    302.53988    302.53988    67563.198    67563.198   -198.07034   -198.07034 
    5000   -13135.456   -13135.456   -13283.886   -13283.886    287.14714    287.14714     67536.97     67536.97    325.81391    325.81391 
Loop time of 650.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.667 hours/ns, 1.538 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    | 649.52     | 649.52     | 649.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1423     | 0.1423     | 0.1423     |   0.0 |  0.02
Output  | 0.00017729 | 0.00017729 | 0.00017729 |   0.0 |  0.00
Modify  | 0.64341    | 0.64341    | 0.64341    |   0.0 |  0.10
Other   |            | 0.09778    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5991.00 ave        5991 max        5991 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:      538632.0 ave      538632 max      538632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538632
Ave neighs/atom = 134.65800
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 = 293.02039781104, Press = -245.582663279066
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13135.456   -13135.456   -13283.886   -13283.886    287.14714    287.14714     67536.97     67536.97    325.81391    325.81391 
    6000   -13132.015   -13132.015   -13282.968   -13282.968    292.02867    292.02867     67583.52     67583.52   -166.05836   -166.05836 
Loop time of 652.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.296 hours/ns, 1.532 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    | 651.76     | 651.76     | 651.76     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14311    | 0.14311    | 0.14311    |   0.0 |  0.02
Output  | 0.00017302 | 0.00017302 | 0.00017302 |   0.0 |  0.00
Modify  | 0.66658    | 0.66658    | 0.66658    |   0.0 |  0.10
Other   |            | 0.09678    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5967.00 ave        5967 max        5967 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:      538690.0 ave      538690 max      538690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538690
Ave neighs/atom = 134.67250
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 = 292.75492558956, Press = -36.3147323654281
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13132.015   -13132.015   -13282.968   -13282.968    292.02867    292.02867     67583.52     67583.52   -166.05836   -166.05836 
    7000   -13136.595   -13136.595   -13288.032   -13288.032    292.96631    292.96631    67573.555    67573.555   -387.22091   -387.22091 
Loop time of 650.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.595 hours/ns, 1.538 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    | 649.24     | 649.24     | 649.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14262    | 0.14262    | 0.14262    |   0.0 |  0.02
Output  | 0.00022929 | 0.00022929 | 0.00022929 |   0.0 |  0.00
Modify  | 0.66436    | 0.66436    | 0.66436    |   0.0 |  0.10
Other   |            | 0.09845    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5966.00 ave        5966 max        5966 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:      538586.0 ave      538586 max      538586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538586
Ave neighs/atom = 134.64650
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 = 293.076373743856, Press = -26.8742374564162
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13136.595   -13136.595   -13288.032   -13288.032    292.96631    292.96631    67573.555    67573.555   -387.22091   -387.22091 
    8000   -13130.261   -13130.261   -13283.266   -13283.266    295.99977    295.99977    67612.306    67612.306   -473.33588   -473.33588 
Loop time of 649.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.447 hours/ns, 1.539 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    | 648.71     | 648.71     | 648.71     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14181    | 0.14181    | 0.14181    |   0.0 |  0.02
Output  | 0.00017937 | 0.00017937 | 0.00017937 |   0.0 |  0.00
Modify  | 0.66271    | 0.66271    | 0.66271    |   0.0 |  0.10
Other   |            | 0.09837    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5994.00 ave        5994 max        5994 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:      538670.0 ave      538670 max      538670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538670
Ave neighs/atom = 134.66750
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 = 293.171978634896, Press = -17.6462273803329
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13130.261   -13130.261   -13283.266   -13283.266    295.99977    295.99977    67612.306    67612.306   -473.33588   -473.33588 
    9000   -13138.356   -13138.356   -13287.177   -13287.177    287.90325    287.90325    67560.158    67560.158   -135.91544   -135.91544 
Loop time of 650.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.711 hours/ns, 1.537 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    | 649.66     | 649.66     | 649.66     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14118    | 0.14118    | 0.14118    |   0.0 |  0.02
Output  | 0.00017755 | 0.00017755 | 0.00017755 |   0.0 |  0.00
Modify  | 0.66227    | 0.66227    | 0.66227    |   0.0 |  0.10
Other   |            | 0.09777    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5919.00 ave        5919 max        5919 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:      538650.0 ave      538650 max      538650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538650
Ave neighs/atom = 134.66250
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 = 293.065358804853, Press = -6.40597568256828
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13138.356   -13138.356   -13287.177   -13287.177    287.90325    287.90325    67560.158    67560.158   -135.91544   -135.91544 
   10000   -13128.339   -13128.339   -13280.202   -13280.202    293.78818    293.78818    67586.423    67586.423   -1.8903419   -1.8903419 
Loop time of 651.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.843 hours/ns, 1.536 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    | 650.13     | 650.13     | 650.13     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14246    | 0.14246    | 0.14246    |   0.0 |  0.02
Output  | 0.00022507 | 0.00022507 | 0.00022507 |   0.0 |  0.00
Modify  | 0.66453    | 0.66453    | 0.66453    |   0.0 |  0.10
Other   |            | 0.09834    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6002.00 ave        6002 max        6002 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:      538508.0 ave      538508 max      538508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538508
Ave neighs/atom = 134.62700
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 = 293.180263048929, Press = -3.98295836545818
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13128.339   -13128.339   -13280.202   -13280.202    293.78818    293.78818    67586.423    67586.423   -1.8903419   -1.8903419 
   11000   -13134.628   -13134.628   -13286.238   -13286.238    293.30076    293.30076    67548.733    67548.733    13.077288    13.077288 
Loop time of 690.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.847 hours/ns, 1.448 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    | 689.67     | 689.67     | 689.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15083    | 0.15083    | 0.15083    |   0.0 |  0.02
Output  | 0.00022329 | 0.00022329 | 0.00022329 |   0.0 |  0.00
Modify  | 0.72182    | 0.72182    | 0.72182    |   0.0 |  0.10
Other   |            | 0.1019     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5991.00 ave        5991 max        5991 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:      538628.0 ave      538628 max      538628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538628
Ave neighs/atom = 134.65700
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 = 293.278587720187, Press = -3.37327086327509
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13134.628   -13134.628   -13286.238   -13286.238    293.30076    293.30076    67548.733    67548.733    13.077288    13.077288 
   12000    -13138.76    -13138.76   -13289.099   -13289.099    290.84089    290.84089    67509.445    67509.445    271.67482    271.67482 
Loop time of 735.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.283 hours/ns, 1.360 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    | 734.36     | 734.36     | 734.36     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16015    | 0.16015    | 0.16015    |   0.0 |  0.02
Output  | 0.00022963 | 0.00022963 | 0.00022963 |   0.0 |  0.00
Modify  | 0.79328    | 0.79328    | 0.79328    |   0.0 |  0.11
Other   |            | 0.1046     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 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:      538598.0 ave      538598 max      538598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538598
Ave neighs/atom = 134.64950
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 = 293.233517665397, Press = -5.04553014246487
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13138.76    -13138.76   -13289.099   -13289.099    290.84089    290.84089    67509.445    67509.445    271.67482    271.67482 
   13000   -13132.766   -13132.766   -13285.401   -13285.401    295.28306    295.28306    67515.338    67515.338    496.48347    496.48347 
Loop time of 720.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.038 hours/ns, 1.389 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    | 719.1      | 719.1      | 719.1      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15762    | 0.15762    | 0.15762    |   0.0 |  0.02
Output  | 0.00017759 | 0.00017759 | 0.00017759 |   0.0 |  0.00
Modify  | 0.77052    | 0.77052    | 0.77052    |   0.0 |  0.11
Other   |            | 0.1025     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5987.00 ave        5987 max        5987 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:      538726.0 ave      538726 max      538726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538726
Ave neighs/atom = 134.68150
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 = 293.040066655308, Press = -6.58603181773876
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13132.766   -13132.766   -13285.401   -13285.401    295.28306    295.28306    67515.338    67515.338    496.48347    496.48347 
   14000   -13138.102   -13138.102   -13289.824   -13289.824    293.51704    293.51704    67510.006    67510.006    238.81822    238.81822 
Loop time of 760.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 211.326 hours/ns, 1.314 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 759.67     | 759.67     | 759.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16327    | 0.16327    | 0.16327    |   0.0 |  0.02
Output  | 0.00018113 | 0.00018113 | 0.00018113 |   0.0 |  0.00
Modify  | 0.83186    | 0.83186    | 0.83186    |   0.0 |  0.11
Other   |            | 0.1072     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5929.00 ave        5929 max        5929 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:      538834.0 ave      538834 max      538834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538834
Ave neighs/atom = 134.70850
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 = 292.837014039821, Press = -4.65885878788458
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13138.102   -13138.102   -13289.824   -13289.824    293.51704    293.51704    67510.006    67510.006    238.81822    238.81822 
   15000   -13134.299   -13134.299   -13285.408   -13285.408    292.33008    292.33008    67543.668    67543.668    141.38063    141.38063 
Loop time of 734.602 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 204.056 hours/ns, 1.361 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    | 733.54     | 733.54     | 733.54     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16228    | 0.16228    | 0.16228    |   0.0 |  0.02
Output  | 0.00029407 | 0.00029407 | 0.00029407 |   0.0 |  0.00
Modify  | 0.79499    | 0.79499    | 0.79499    |   0.0 |  0.11
Other   |            | 0.105      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5995.00 ave        5995 max        5995 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:      538718.0 ave      538718 max      538718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538718
Ave neighs/atom = 134.67950
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 = 292.819927716657, Press = -3.52909130356601
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13134.299   -13134.299   -13285.408   -13285.408    292.33008    292.33008    67543.668    67543.668    141.38063    141.38063 
   16000   -13133.263   -13133.263   -13284.061   -13284.061     291.7294     291.7294    67555.708    67555.708    92.002593    92.002593 
Loop time of 736.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.575 hours/ns, 1.358 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    | 735.4      | 735.4      | 735.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16063    | 0.16063    | 0.16063    |   0.0 |  0.02
Output  | 0.00019561 | 0.00019561 | 0.00019561 |   0.0 |  0.00
Modify  | 0.79977    | 0.79977    | 0.79977    |   0.0 |  0.11
Other   |            | 0.1058     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5961.00 ave        5961 max        5961 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:      538678.0 ave      538678 max      538678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538678
Ave neighs/atom = 134.66950
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 = 292.796816754133, Press = -2.09497411271578
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13133.263   -13133.263   -13284.061   -13284.061     291.7294     291.7294    67555.708    67555.708    92.002593    92.002593 
   17000   -13133.844   -13133.844   -13286.672   -13286.672    295.65608    295.65608    67557.959    67557.959   -100.13309   -100.13309 
Loop time of 757.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 210.511 hours/ns, 1.320 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 756.73     | 756.73     | 756.73     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16417    | 0.16417    | 0.16417    |   0.0 |  0.02
Output  | 0.00027836 | 0.00027836 | 0.00027836 |   0.0 |  0.00
Modify  | 0.83272    | 0.83272    | 0.83272    |   0.0 |  0.11
Other   |            | 0.1087     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5973.00 ave        5973 max        5973 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:      538726.0 ave      538726 max      538726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538726
Ave neighs/atom = 134.68150
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 = 292.859363206712, Press = -1.76515879534886
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13133.844   -13133.844   -13286.672   -13286.672    295.65608    295.65608    67557.959    67557.959   -100.13309   -100.13309 
   18000   -13136.476   -13136.476   -13286.694   -13286.694     290.6071     290.6071    67562.325    67562.325   -153.38437   -153.38437 
Loop time of 759.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 211.010 hours/ns, 1.316 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    | 758.53     | 758.53     | 758.53     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1656     | 0.1656     | 0.1656     |   0.0 |  0.02
Output  | 0.00023311 | 0.00023311 | 0.00023311 |   0.0 |  0.00
Modify  | 0.83519    | 0.83519    | 0.83519    |   0.0 |  0.11
Other   |            | 0.1091     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6000.00 ave        6000 max        6000 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:      538684.0 ave      538684 max      538684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538684
Ave neighs/atom = 134.67100
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 = 292.868426797399, Press = -1.17246498087114
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13136.476   -13136.476   -13286.694   -13286.694     290.6071     290.6071    67562.325    67562.325   -153.38437   -153.38437 
   19000   -13137.112   -13137.112   -13287.635   -13287.635    291.19751    291.19751    67576.122    67576.122   -397.75378   -397.75378 
Loop time of 729.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.750 hours/ns, 1.370 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    | 728.84     | 728.84     | 728.84     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15999    | 0.15999    | 0.15999    |   0.0 |  0.02
Output  | 0.00023033 | 0.00023033 | 0.00023033 |   0.0 |  0.00
Modify  | 0.79122    | 0.79122    | 0.79122    |   0.0 |  0.11
Other   |            | 0.1062     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5969.00 ave        5969 max        5969 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:      538666.0 ave      538666 max      538666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538666
Ave neighs/atom = 134.66650
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 = 292.833803791028, Press = -1.94676160426824
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13137.112   -13137.112   -13287.635   -13287.635    291.19751    291.19751    67576.122    67576.122   -397.75378   -397.75378 
   20000   -13130.994   -13130.994   -13283.718   -13283.718    295.45386    295.45386    67651.366    67651.366   -1065.4694   -1065.4694 
Loop time of 729.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 202.643 hours/ns, 1.371 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    | 728.47     | 728.47     | 728.47     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16169    | 0.16169    | 0.16169    |   0.0 |  0.02
Output  | 0.00017852 | 0.00017852 | 0.00017852 |   0.0 |  0.00
Modify  | 0.78227    | 0.78227    | 0.78227    |   0.0 |  0.11
Other   |            | 0.1026     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6008.00 ave        6008 max        6008 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:      538618.0 ave      538618 max      538618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538618
Ave neighs/atom = 134.65450
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 = 292.740883834849, Press = -1.89310189768287
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13130.994   -13130.994   -13283.718   -13283.718    295.45386    295.45386    67651.366    67651.366   -1065.4694   -1065.4694 
   21000   -13130.906   -13130.906   -13282.946   -13282.946    294.13058    294.13058    67701.278    67701.278   -1556.9989   -1556.9989 
Loop time of 678.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.589 hours/ns, 1.473 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    | 677.97     | 677.97     | 677.97     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14973    | 0.14973    | 0.14973    |   0.0 |  0.02
Output  | 0.0001777  | 0.0001777  | 0.0001777  |   0.0 |  0.00
Modify  | 0.70831    | 0.70831    | 0.70831    |   0.0 |  0.10
Other   |            | 0.09857    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5958.00 ave        5958 max        5958 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:      538490.0 ave      538490 max      538490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538490
Ave neighs/atom = 134.62250
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 = 292.805158283234, Press = -2.1786201406165
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13130.906   -13130.906   -13282.946   -13282.946    294.13058    294.13058    67701.278    67701.278   -1556.9989   -1556.9989 
   22000   -13135.427   -13135.427   -13283.785   -13283.785    287.00715    287.00715    67628.569    67628.569   -780.62701   -780.62701 
Loop time of 651.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.867 hours/ns, 1.536 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    | 650.21     | 650.21     | 650.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1459     | 0.1459     | 0.1459     |   0.0 |  0.02
Output  | 0.00017924 | 0.00017924 | 0.00017924 |   0.0 |  0.00
Modify  | 0.66588    | 0.66588    | 0.66588    |   0.0 |  0.10
Other   |            | 0.0945     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5952.00 ave        5952 max        5952 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:      538342.0 ave      538342 max      538342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538342
Ave neighs/atom = 134.58550
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 = 292.829135967596, Press = -1.15732758303362
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13135.427   -13135.427   -13283.785   -13283.785    287.00715    287.00715    67628.569    67628.569   -780.62701   -780.62701 
   23000   -13132.467   -13132.467   -13284.433   -13284.433    293.98848    293.98848     67582.73     67582.73    -196.3411    -196.3411 
Loop time of 651.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.850 hours/ns, 1.536 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    | 650.15     | 650.15     | 650.15     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14812    | 0.14812    | 0.14812    |   0.0 |  0.02
Output  | 0.00017862 | 0.00017862 | 0.00017862 |   0.0 |  0.00
Modify  | 0.66577    | 0.66577    | 0.66577    |   0.0 |  0.10
Other   |            | 0.0944     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6030.00 ave        6030 max        6030 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:      538568.0 ave      538568 max      538568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538568
Ave neighs/atom = 134.64200
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 = 292.969722431053, Press = -0.747444304734938
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13132.467   -13132.467   -13284.433   -13284.433    293.98848    293.98848     67582.73     67582.73    -196.3411    -196.3411 
   24000   -13131.584   -13131.584   -13285.375   -13285.375    297.52075    297.52075    67610.261    67610.261   -581.48392   -581.48392 
Loop time of 651.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.835 hours/ns, 1.536 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    | 650.11     | 650.11     | 650.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14434    | 0.14434    | 0.14434    |   0.0 |  0.02
Output  | 0.00021897 | 0.00021897 | 0.00021897 |   0.0 |  0.00
Modify  | 0.66249    | 0.66249    | 0.66249    |   0.0 |  0.10
Other   |            | 0.094      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5946.00 ave        5946 max        5946 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:      538644.0 ave      538644 max      538644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538644
Ave neighs/atom = 134.66100
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 = 292.995305328938, Press = -0.473330590079382
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13131.584   -13131.584   -13285.375   -13285.375    297.52075    297.52075    67610.261    67610.261   -581.48392   -581.48392 
   25000   -13135.047   -13135.047   -13284.066   -13284.066    288.28695    288.28695     67643.74     67643.74   -966.04574   -966.04574 
Loop time of 651.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.926 hours/ns, 1.535 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    | 650.43     | 650.43     | 650.43     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14535    | 0.14535    | 0.14535    |   0.0 |  0.02
Output  | 0.00017997 | 0.00017997 | 0.00017997 |   0.0 |  0.00
Modify  | 0.6613     | 0.6613     | 0.6613     |   0.0 |  0.10
Other   |            | 0.09455    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5979.00 ave        5979 max        5979 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:      538496.0 ave      538496 max      538496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538496
Ave neighs/atom = 134.62400
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
67557.119478485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0