# 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 4.044650807976723*${_u_distance}
variable latticeconst_converted equal 4.044650807976723*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465080797672
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 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_KoShimLee_2011_AlH__MO_127847080751_002
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 66167.2521387954    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*${_u_distance})
variable      V0_metal equal 66167.2521387954/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2521387954*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2521387954 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_127847080751_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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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         66167.252      66167.252      2446.1398      2446.1398    
      1000  -13120.371     -13120.371     -13281.435     -13281.435      311.58946      311.58946      67342.323      67342.323      463.57621      463.57621    
Loop time of 56.7096 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.753 hours/ns, 17.634 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.559     | 56.559     | 56.559     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021856   | 0.021856   | 0.021856   |   0.0 |  0.04
Output  | 0.00019104 | 0.00019104 | 0.00019104 |   0.0 |  0.00
Modify  | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.21
Other   |            | 0.01045    |            |       |  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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13120.371     -13120.371     -13281.435     -13281.435      311.58946      311.58946      67342.323      67342.323      463.57621      463.57621    
      2000  -13137.101     -13137.101     -13284.813     -13284.813      285.75705      285.75705      67337.601      67337.601      58.081177      58.081177    
Loop time of 63.1962 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.554 hours/ns, 15.824 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.046     | 63.046     | 63.046     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021501   | 0.021501   | 0.021501   |   0.0 |  0.03
Output  | 6.5944e-05 | 6.5944e-05 | 6.5944e-05 |   0.0 |  0.00
Modify  | 0.11784    | 0.11784    | 0.11784    |   0.0 |  0.19
Other   |            | 0.01042    |            |       |  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:       310202 ave      310202 max      310202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310202
Ave neighs/atom = 77.5505
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13137.101     -13137.101     -13284.813     -13284.813      285.75705      285.75705      67337.601      67337.601      58.081177      58.081177    
      3000  -13126.321     -13126.321     -13273.069     -13273.069      283.89375      283.89375      67374.434      67374.434      376.74078      376.74078    
Loop time of 63.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.559 hours/ns, 15.819 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.064     | 63.064     | 63.064     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021482   | 0.021482   | 0.021482   |   0.0 |  0.03
Output  | 6.2027e-05 | 6.2027e-05 | 6.2027e-05 |   0.0 |  0.00
Modify  | 0.11768    | 0.11768    | 0.11768    |   0.0 |  0.19
Other   |            | 0.01032    |            |       |  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:       310116 ave      310116 max      310116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310116
Ave neighs/atom = 77.529
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13126.321     -13126.321     -13273.069     -13273.069      283.89375      283.89375      67374.434      67374.434      376.74078      376.74078    
      4000  -13134.173     -13134.173     -13282.274     -13282.274      286.51186      286.51186      67346.67       67346.67       54.336079      54.336079    
Loop time of 62.9538 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.487 hours/ns, 15.885 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.804     | 62.804     | 62.804     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021419   | 0.021419   | 0.021419   |   0.0 |  0.03
Output  | 6.2948e-05 | 6.2948e-05 | 6.2948e-05 |   0.0 |  0.00
Modify  | 0.11752    | 0.11752    | 0.11752    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  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:       309716 ave      309716 max      309716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309716
Ave neighs/atom = 77.429
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13134.173     -13134.173     -13282.274     -13282.274      286.51186      286.51186      67346.67       67346.67       54.336079      54.336079    
      5000  -13130.375     -13130.375     -13279.974     -13279.974      289.40861      289.40861      67365.981      67365.981      81.233594      81.233594    
Loop time of 63.1438 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.540 hours/ns, 15.837 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.994     | 62.994     | 62.994     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021457   | 0.021457   | 0.021457   |   0.0 |  0.03
Output  | 4.5355e-05 | 4.5355e-05 | 4.5355e-05 |   0.0 |  0.00
Modify  | 0.11788    | 0.11788    | 0.11788    |   0.0 |  0.19
Other   |            | 0.01034    |            |       |  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:       310046 ave      310046 max      310046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310046
Ave neighs/atom = 77.5115
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 = 295.097983949078, Press = -251.744381920118
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13130.375     -13130.375     -13279.974     -13279.974      289.40861      289.40861      67365.981      67365.981      81.233594      81.233594    
      6000  -13129.896     -13129.896     -13279.665     -13279.665      289.73864      289.73864      67427.029      67427.029     -573.03101     -573.03101    
Loop time of 63.1459 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.541 hours/ns, 15.836 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.992     | 62.992     | 62.992     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021502   | 0.021502   | 0.021502   |   0.0 |  0.03
Output  | 4.5636e-05 | 4.5636e-05 | 4.5636e-05 |   0.0 |  0.00
Modify  | 0.1216     | 0.1216     | 0.1216     |   0.0 |  0.19
Other   |            | 0.01041    |            |       |  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:       309960 ave      309960 max      309960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309960
Ave neighs/atom = 77.49
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 = 292.646458468484, Press = -30.8598205681641
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13129.896     -13129.896     -13279.665     -13279.665      289.73864      289.73864      67427.029      67427.029     -573.03101     -573.03101    
      7000  -13132.527     -13132.527     -13284.459     -13284.459      293.92298      293.92298      67483.827      67483.827     -1588.686      -1588.686     
Loop time of 63.2806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.578 hours/ns, 15.803 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.127     | 63.127     | 63.127     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021642   | 0.021642   | 0.021642   |   0.0 |  0.03
Output  | 4.6568e-05 | 4.6568e-05 | 4.6568e-05 |   0.0 |  0.00
Modify  | 0.12179    | 0.12179    | 0.12179    |   0.0 |  0.19
Other   |            | 0.01037    |            |       |  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:       309824 ave      309824 max      309824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309824
Ave neighs/atom = 77.456
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 = 293.165380529509, Press = -4.38148724295322
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13132.527     -13132.527     -13284.459     -13284.459      293.92298      293.92298      67483.827      67483.827     -1588.686      -1588.686     
      8000  -13129.33      -13129.33      -13284.757     -13284.757      300.68381      300.68381      67430.223      67430.223     -904.76421     -904.76421    
Loop time of 63.1977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.555 hours/ns, 15.823 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.044     | 63.044     | 63.044     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021776   | 0.021776   | 0.021776   |   0.0 |  0.03
Output  | 4.251e-05  | 4.251e-05  | 4.251e-05  |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   0.0 |  0.19
Other   |            | 0.01039    |            |       |  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:       310046 ave      310046 max      310046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310046
Ave neighs/atom = 77.5115
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 = 292.965999025834, Press = 5.69024563165588
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13129.33      -13129.33      -13284.757     -13284.757      300.68381      300.68381      67430.223      67430.223     -904.76421     -904.76421    
      9000  -13130.149     -13130.149     -13280.064     -13280.064      290.02085      290.02085      67344.843      67344.843      302.60079      302.60079    
Loop time of 63.3559 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.599 hours/ns, 15.784 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.202     | 63.202     | 63.202     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021519   | 0.021519   | 0.021519   |   0.0 |  0.03
Output  | 4.3221e-05 | 4.3221e-05 | 4.3221e-05 |   0.0 |  0.00
Modify  | 0.12152    | 0.12152    | 0.12152    |   0.0 |  0.19
Other   |            | 0.01042    |            |       |  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:       310064 ave      310064 max      310064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310064
Ave neighs/atom = 77.516
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 = 293.159443157433, Press = 2.56548992151208
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13130.149     -13130.149     -13280.064     -13280.064      290.02085      290.02085      67344.843      67344.843      302.60079      302.60079    
     10000  -13132.54      -13132.54      -13282.562     -13282.562      290.22787      290.22787      67319.973      67319.973      404.73723      404.73723    
Loop time of 63.1473 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.541 hours/ns, 15.836 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.994     | 62.994     | 62.994     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02154    | 0.02154    | 0.02154    |   0.0 |  0.03
Output  | 4.1678e-05 | 4.1678e-05 | 4.1678e-05 |   0.0 |  0.00
Modify  | 0.12147    | 0.12147    | 0.12147    |   0.0 |  0.19
Other   |            | 0.01039    |            |       |  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:       310050 ave      310050 max      310050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310050
Ave neighs/atom = 77.5125
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 = 293.463976529296, Press = -2.15762424866419
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13132.54      -13132.54      -13282.562     -13282.562      290.22787      290.22787      67319.973      67319.973      404.73723      404.73723    
     11000  -13128.392     -13128.392     -13280.924     -13280.924      295.08424      295.08424      67355.712      67355.712      176.70737      176.70737    
Loop time of 63.2556 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.571 hours/ns, 15.809 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.102     | 63.102     | 63.102     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021575   | 0.021575   | 0.021575   |   0.0 |  0.03
Output  | 0.00011592 | 0.00011592 | 0.00011592 |   0.0 |  0.00
Modify  | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.19
Other   |            | 0.01041    |            |       |  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:       310252 ave      310252 max      310252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310252
Ave neighs/atom = 77.563
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 = 293.343133906864, Press = -4.66014888375523
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13128.392     -13128.392     -13280.924     -13280.924      295.08424      295.08424      67355.712      67355.712      176.70737      176.70737    
     12000  -13133.664     -13133.664     -13282.246     -13282.246      287.4419       287.4419       67379.346      67379.346     -207.75924     -207.75924    
Loop time of 63.3337 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.593 hours/ns, 15.789 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.179     | 63.179     | 63.179     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021689   | 0.021689   | 0.021689   |   0.0 |  0.03
Output  | 8.5441e-05 | 8.5441e-05 | 8.5441e-05 |   0.0 |  0.00
Modify  | 0.12212    | 0.12212    | 0.12212    |   0.0 |  0.19
Other   |            | 0.01067    |            |       |  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:       310156 ave      310156 max      310156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310156
Ave neighs/atom = 77.539
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 = 293.125745071053, Press = -6.84104546179784
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13133.664     -13133.664     -13282.246     -13282.246      287.4419       287.4419       67379.346      67379.346     -207.75924     -207.75924    
     13000  -13128.258     -13128.258     -13281.594     -13281.594      296.63771      296.63771      67505.204      67505.204     -1511.3516     -1511.3516    
Loop time of 63.5108 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.642 hours/ns, 15.745 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.355     | 63.355     | 63.355     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021993   | 0.021993   | 0.021993   |   0.0 |  0.03
Output  | 6.1816e-05 | 6.1816e-05 | 6.1816e-05 |   0.0 |  0.00
Modify  | 0.12233    | 0.12233    | 0.12233    |   0.0 |  0.19
Other   |            | 0.01092    |            |       |  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:       310200 ave      310200 max      310200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310200
Ave neighs/atom = 77.55
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 = 293.245877132579, Press = -4.9370782932064
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13128.258     -13128.258     -13281.594     -13281.594      296.63771      296.63771      67505.204      67505.204     -1511.3516     -1511.3516    
     14000  -13127.092     -13127.092     -13279.978     -13279.978      295.76788      295.76788      67460.093      67460.093     -961.2276      -961.2276     
Loop time of 63.3971 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.610 hours/ns, 15.774 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.241     | 63.241     | 63.241     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022566   | 0.022566   | 0.022566   |   0.0 |  0.04
Output  | 4.7078e-05 | 4.7078e-05 | 4.7078e-05 |   0.0 |  0.00
Modify  | 0.12246    | 0.12246    | 0.12246    |   0.0 |  0.19
Other   |            | 0.01125    |            |       |  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:       309942 ave      309942 max      309942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309942
Ave neighs/atom = 77.4855
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 = 293.236867763984, Press = 0.292773318970505
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13127.092     -13127.092     -13279.978     -13279.978      295.76788      295.76788      67460.093      67460.093     -961.2276      -961.2276     
     15000  -13132.072     -13132.072     -13282.477     -13282.477      290.96969      290.96969      67381.153      67381.153     -265.16597     -265.16597    
Loop time of 63.5765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.421     | 63.421     | 63.421     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021996   | 0.021996   | 0.021996   |   0.0 |  0.03
Output  | 5.2819e-05 | 5.2819e-05 | 5.2819e-05 |   0.0 |  0.00
Modify  | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.19
Other   |            | 0.01103    |            |       |  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:       309916 ave      309916 max      309916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309916
Ave neighs/atom = 77.479
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 = 293.412548384695, Press = 1.12647102873808
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13132.072     -13132.072     -13282.477     -13282.477      290.96969      290.96969      67381.153      67381.153     -265.16597     -265.16597    
     16000  -13129.301     -13129.301     -13283.524     -13283.524      298.35443      298.35443      67322.699      67322.699      364.6179       364.6179     
Loop time of 63.4993 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.639 hours/ns, 15.748 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.343     | 63.343     | 63.343     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022174   | 0.022174   | 0.022174   |   0.0 |  0.03
Output  | 4.223e-05  | 4.223e-05  | 4.223e-05  |   0.0 |  0.00
Modify  | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.19
Other   |            | 0.01116    |            |       |  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:       310154 ave      310154 max      310154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310154
Ave neighs/atom = 77.5385
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 = 293.518260449576, Press = 1.18450190369661
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13129.301     -13129.301     -13283.524     -13283.524      298.35443      298.35443      67322.699      67322.699      364.6179       364.6179     
     17000  -13133.404     -13133.404     -13285.525     -13285.525      294.28796      294.28796      67269.923      67269.923      805.65614      805.65614    
Loop time of 63.4711 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.315     | 63.315     | 63.315     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022202   | 0.022202   | 0.022202   |   0.0 |  0.03
Output  | 4.261e-05  | 4.261e-05  | 4.261e-05  |   0.0 |  0.00
Modify  | 0.12226    | 0.12226    | 0.12226    |   0.0 |  0.19
Other   |            | 0.0112     |            |       |  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:       310226 ave      310226 max      310226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310226
Ave neighs/atom = 77.5565
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 = 293.459147063112, Press = -0.0212063235828934
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13133.404     -13133.404     -13285.525     -13285.525      294.28796      294.28796      67269.923      67269.923      805.65614      805.65614    
     18000  -13126.944     -13126.944     -13277.012     -13277.012      290.31654      290.31654      67283.246      67283.246      1227.7493      1227.7493    
Loop time of 63.4432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.623 hours/ns, 15.762 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.288     | 63.288     | 63.288     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021934   | 0.021934   | 0.021934   |   0.0 |  0.03
Output  | 4.3221e-05 | 4.3221e-05 | 4.3221e-05 |   0.0 |  0.00
Modify  | 0.12218    | 0.12218    | 0.12218    |   0.0 |  0.19
Other   |            | 0.01104    |            |       |  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:       310308 ave      310308 max      310308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310308
Ave neighs/atom = 77.577
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 = 293.488683754184, Press = -1.31507505285907
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13126.944     -13126.944     -13277.012     -13277.012      290.31654      290.31654      67283.246      67283.246      1227.7493      1227.7493    
     19000  -13131.777     -13131.777     -13281.015     -13281.015      288.7129       288.7129       67273.11       67273.11       1013.7807      1013.7807    
Loop time of 63.4555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.627 hours/ns, 15.759 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.3       | 63.3       | 63.3       |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021955   | 0.021955   | 0.021955   |   0.0 |  0.03
Output  | 4.4353e-05 | 4.4353e-05 | 4.4353e-05 |   0.0 |  0.00
Modify  | 0.12238    | 0.12238    | 0.12238    |   0.0 |  0.19
Other   |            | 0.01109    |            |       |  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:       309948 ave      309948 max      309948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309948
Ave neighs/atom = 77.487
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 = 293.57690440397, Press = -3.90976695064415
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13131.777     -13131.777     -13281.015     -13281.015      288.7129       288.7129       67273.11       67273.11       1013.7807      1013.7807    
     20000  -13128.139     -13128.139     -13280.018     -13280.018      293.82067      293.82067      67406.247      67406.247     -397.82648     -397.82648    
Loop time of 63.5178 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.644 hours/ns, 15.744 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.362     | 63.362     | 63.362     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022608   | 0.022608   | 0.022608   |   0.0 |  0.04
Output  | 4.1849e-05 | 4.1849e-05 | 4.1849e-05 |   0.0 |  0.00
Modify  | 0.12232    | 0.12232    | 0.12232    |   0.0 |  0.19
Other   |            | 0.01118    |            |       |  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:       310150 ave      310150 max      310150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310150
Ave neighs/atom = 77.5375
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 = 293.636167392531, Press = -3.08453518147475
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13128.139     -13128.139     -13280.018     -13280.018      293.82067      293.82067      67406.247      67406.247     -397.82648     -397.82648    
     21000  -13132.893     -13132.893     -13283.223     -13283.223      290.8239       290.8239       67408.659      67408.659     -646.94517     -646.94517    
Loop time of 63.5048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.640 hours/ns, 15.747 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.349     | 63.349     | 63.349     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022154   | 0.022154   | 0.022154   |   0.0 |  0.03
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.12218    | 0.12218    | 0.12218    |   0.0 |  0.19
Other   |            | 0.01106    |            |       |  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:       309960 ave      309960 max      309960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309960
Ave neighs/atom = 77.49
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 = 293.6796627668, Press = -0.89878061068574
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13132.893     -13132.893     -13283.223     -13283.223      290.8239       290.8239       67408.659      67408.659     -646.94517     -646.94517    
     22000  -13135.389     -13135.389     -13285.144     -13285.144      289.71064      289.71064      67398.755      67398.755     -657.59202     -657.59202    
Loop time of 63.5957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.665 hours/ns, 15.724 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.44      | 63.44      | 63.44      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022097   | 0.022097   | 0.022097   |   0.0 |  0.03
Output  | 4.2089e-05 | 4.2089e-05 | 4.2089e-05 |   0.0 |  0.00
Modify  | 0.12218    | 0.12218    | 0.12218    |   0.0 |  0.19
Other   |            | 0.01106    |            |       |  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:       310158 ave      310158 max      310158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310158
Ave neighs/atom = 77.5395
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 = 293.641958019198, Press = -0.497303546489383
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13135.389     -13135.389     -13285.144     -13285.144      289.71064      289.71064      67398.755      67398.755     -657.59202     -657.59202    
     23000  -13128.35      -13128.35      -13283.501     -13283.501      300.15124      300.15124      67427.22       67427.22      -741.16704     -741.16704    
Loop time of 63.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.688 hours/ns, 15.704 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.522     | 63.522     | 63.522     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022036   | 0.022036   | 0.022036   |   0.0 |  0.03
Output  | 4.2871e-05 | 4.2871e-05 | 4.2871e-05 |   0.0 |  0.00
Modify  | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.19
Other   |            | 0.01113    |            |       |  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:       310238 ave      310238 max      310238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310238
Ave neighs/atom = 77.5595
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 = 293.537562732331, Press = 1.06787738994877
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13128.35      -13128.35      -13283.501     -13283.501      300.15124      300.15124      67427.22       67427.22      -741.16704     -741.16704    
     24000  -13128.685     -13128.685     -13282.72      -13282.72       297.99101      297.99101      67356.507      67356.507      17.980998      17.980998    
Loop time of 63.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.630 hours/ns, 15.756 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.314     | 63.314     | 63.314     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022039   | 0.022039   | 0.022039   |   0.0 |  0.03
Output  | 4.217e-05  | 4.217e-05  | 4.217e-05  |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.19
Other   |            | 0.01121    |            |       |  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:       310188 ave      310188 max      310188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310188
Ave neighs/atom = 77.547
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 = 293.452712673361, Press = 1.88095312302302
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13128.685     -13128.685     -13282.72      -13282.72       297.99101      297.99101      67356.507      67356.507      17.980998      17.980998    
     25000  -13134.543     -13134.543     -13285.061     -13285.061      291.18664      291.18664      67255.652      67255.652      945.99275      945.99275    
Loop time of 63.3226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.168     | 63.168     | 63.168     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021962   | 0.021962   | 0.021962   |   0.0 |  0.03
Output  | 4.243e-05  | 4.243e-05  | 4.243e-05  |   0.0 |  0.00
Modify  | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.19
Other   |            | 0.01115    |            |       |  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:       310080 ave      310080 max      310080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310080
Ave neighs/atom = 77.52
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 = 293.3642224192, Press = 0.769798545890004
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13134.543     -13134.543     -13285.061     -13285.061      291.18664      291.18664      67255.652      67255.652      945.99275      945.99275    
     26000  -13129.519     -13129.519     -13281.917     -13281.917      294.8236       294.8236       67306.52       67306.52       629.74272      629.74272    
Loop time of 63.3348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.593 hours/ns, 15.789 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.18      | 63.18      | 63.18      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021896   | 0.021896   | 0.021896   |   0.0 |  0.03
Output  | 4.7078e-05 | 4.7078e-05 | 4.7078e-05 |   0.0 |  0.00
Modify  | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.19
Other   |            | 0.01115    |            |       |  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:       310336 ave      310336 max      310336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310336
Ave neighs/atom = 77.584
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 = 293.310365647942, Press = -0.26664325698119
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13129.519     -13129.519     -13281.917     -13281.917      294.8236       294.8236       67306.52       67306.52       629.74272      629.74272    
     27000  -13132.527     -13132.527     -13281.539     -13281.539      288.27364      288.27364      67323.363      67323.363      431.86136      431.86136    
Loop time of 63.3756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.604 hours/ns, 15.779 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.221     | 63.221     | 63.221     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021923   | 0.021923   | 0.021923   |   0.0 |  0.03
Output  | 5.6216e-05 | 5.6216e-05 | 5.6216e-05 |   0.0 |  0.00
Modify  | 0.12198    | 0.12198    | 0.12198    |   0.0 |  0.19
Other   |            | 0.01111    |            |       |  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:       310052 ave      310052 max      310052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310052
Ave neighs/atom = 77.513
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 = 293.217180967341, Press = -0.561514547493022
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13132.527     -13132.527     -13281.539     -13281.539      288.27364      288.27364      67323.363      67323.363      431.86136      431.86136    
     28000  -13130.054     -13130.054     -13282.113     -13282.113      294.16804      294.16804      67352.878      67352.878      88.383757      88.383757    
Loop time of 63.5844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.662 hours/ns, 15.727 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.429     | 63.429     | 63.429     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022159   | 0.022159   | 0.022159   |   0.0 |  0.03
Output  | 4.4324e-05 | 4.4324e-05 | 4.4324e-05 |   0.0 |  0.00
Modify  | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.19
Other   |            | 0.01117    |            |       |  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:       310158 ave      310158 max      310158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310158
Ave neighs/atom = 77.5395
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 = 293.178217818431, Press = -0.717421952751041
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13130.054     -13130.054     -13282.113     -13282.113      294.16804      294.16804      67352.878      67352.878      88.383757      88.383757    
     29000  -13125.358     -13125.358     -13279.761     -13279.761      298.70256      298.70256      67407.445      67407.445     -280.83346     -280.83346    
Loop time of 63.5802 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.424     | 63.424     | 63.424     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022129   | 0.022129   | 0.022129   |   0.0 |  0.03
Output  | 4.6437e-05 | 4.6437e-05 | 4.6437e-05 |   0.0 |  0.00
Modify  | 0.12247    | 0.12247    | 0.12247    |   0.0 |  0.19
Other   |            | 0.01132    |            |       |  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:       309996 ave      309996 max      309996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309996
Ave neighs/atom = 77.499
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 = 293.192421714576, Press = -0.761081298329471
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 = 6.7
  ghost atom cutoff = 6.7
  binsize = 3.35, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13125.358     -13125.358     -13279.761     -13279.761      298.70256      298.70256      67407.445      67407.445     -280.83346     -280.83346    
     30000  -13132.287     -13132.287     -13282.898     -13282.898      291.36593      291.36593      67433.516      67433.516     -930.05503     -930.05503    
Loop time of 63.5501 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.395     | 63.395     | 63.395     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021986   | 0.021986   | 0.021986   |   0.0 |  0.03
Output  | 4.8541e-05 | 4.8541e-05 | 4.8541e-05 |   0.0 |  0.00
Modify  | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.19
Other   |            | 0.01116    |            |       |  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:       309906 ave      309906 max      309906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309906
Ave neighs/atom = 77.4765
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
67361.3380023146

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0