# 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 = 4.049999 4.049999 4.049999
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.49999 40.49999 40.49999)
  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 (40.49999 40.49999 40.49999)
  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_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 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_093637366498_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 = 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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13309.144     -13309.144     -13440         -13440          253.15         253.15         66430.076      66430.076      2104.0264      2104.0264    
      1000  -13168.698     -13168.698     -13305.677     -13305.677      264.99516      264.99516      67485.005      67485.005     -775.22965     -775.22965    
Loop time of 694.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.124 ns/day, 193.051 hours/ns, 1.439 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    | 693.99     | 693.99     | 693.99     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15552    | 0.15552    | 0.15552    |   0.0 |  0.02
Output  | 0.0003001  | 0.0003001  | 0.0003001  |   0.0 |  0.00
Modify  | 0.74025    | 0.74025    | 0.74025    |   0.0 |  0.11
Other   |            | 0.102      |            |       |  0.01

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13168.698     -13168.698     -13305.677     -13305.677      264.99516      264.99516      67485.005      67485.005     -775.22965     -775.22965    
      2000  -13179.503     -13179.503     -13311.777     -13311.777      255.89202      255.89202      67400.777      67400.777     -242.38543     -242.38543    
Loop time of 727.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.958 hours/ns, 1.375 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    | 726.03     | 726.03     | 726.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15935    | 0.15935    | 0.15935    |   0.0 |  0.02
Output  | 0.00023036 | 0.00023036 | 0.00023036 |   0.0 |  0.00
Modify  | 0.75627    | 0.75627    | 0.75627    |   0.0 |  0.10
Other   |            | 0.1036     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5897 ave        5897 max        5897 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:       538504 ave      538504 max      538504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538504
Ave neighs/atom = 134.626
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 = 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  -13179.503     -13179.503     -13311.777     -13311.777      255.89202      255.89202      67400.777      67400.777     -242.38543     -242.38543    
      3000  -13175.784     -13175.784     -13304.06      -13304.06       248.15923      248.15923      67373.4        67373.4        429.70871      429.70871    
Loop time of 699.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.123 ns/day, 194.426 hours/ns, 1.429 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    | 698.96     | 698.96     | 698.96     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15585    | 0.15585    | 0.15585    |   0.0 |  0.02
Output  | 0.0002385  | 0.0002385  | 0.0002385  |   0.0 |  0.00
Modify  | 0.71734    | 0.71734    | 0.71734    |   0.0 |  0.10
Other   |            | 0.09917    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5960 ave        5960 max        5960 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:       538526 ave      538526 max      538526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538526
Ave neighs/atom = 134.6315
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 = 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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13175.784     -13175.784     -13304.06      -13304.06       248.15923      248.15923      67373.4        67373.4        429.70871      429.70871    
      4000  -13174.8       -13174.8       -13305.887     -13305.887      253.59679      253.59679      67427.33       67427.33      -177.53597     -177.53597    
Loop time of 681.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 189.387 hours/ns, 1.467 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    | 680.86     | 680.86     | 680.86     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.02
Output  | 0.00029034 | 0.00029034 | 0.00029034 |   0.0 |  0.00
Modify  | 0.68561    | 0.68561    | 0.68561    |   0.0 |  0.10
Other   |            | 0.09714    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5928 ave        5928 max        5928 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:       538908 ave      538908 max      538908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538908
Ave neighs/atom = 134.727
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 = 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  -13174.8       -13174.8       -13305.887     -13305.887      253.59679      253.59679      67427.33       67427.33      -177.53597     -177.53597    
      5000  -13178.126     -13178.126     -13309.835     -13309.835      254.79939      254.79939      67368.247      67368.247      189.87564      189.87564    
Loop time of 760.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 211.180 hours/ns, 1.315 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    | 759.16     | 759.16     | 759.16     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16855    | 0.16855    | 0.16855    |   0.0 |  0.02
Output  | 0.00024827 | 0.00024827 | 0.00024827 |   0.0 |  0.00
Modify  | 0.81212    | 0.81212    | 0.81212    |   0.0 |  0.11
Other   |            | 0.1081     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5968 ave        5968 max        5968 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:       538632 ave      538632 max      538632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538632
Ave neighs/atom = 134.658
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.29487616908, Press = -12.9847315368401
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 = 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  -13178.126     -13178.126     -13309.835     -13309.835      254.79939      254.79939      67368.247      67368.247      189.87564      189.87564    
      6000  -13174.304     -13174.304     -13307.289     -13307.289      257.26717      257.26717      67426.416      67426.416     -289.2266      -289.2266     
Loop time of 736.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 204.662 hours/ns, 1.357 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    | 735.71     | 735.71     | 735.71     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16454    | 0.16454    | 0.16454    |   0.0 |  0.02
Output  | 0.00019202 | 0.00019202 | 0.00019202 |   0.0 |  0.00
Modify  | 0.80619    | 0.80619    | 0.80619    |   0.0 |  0.11
Other   |            | 0.1033     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5960 ave        5960 max        5960 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:       538626 ave      538626 max      538626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538626
Ave neighs/atom = 134.6565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.937270996606, Press = 7.47715836279101
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 = 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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13174.304     -13174.304     -13307.289     -13307.289      257.26717      257.26717      67426.416      67426.416     -289.2266      -289.2266     
      7000  -13178.589     -13178.589     -13307.183     -13307.183      248.77523      248.77523      67422.028      67422.028     -276.92105     -276.92105    
Loop time of 667.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 185.366 hours/ns, 1.499 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    | 666.37     | 666.37     | 666.37     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15329    | 0.15329    | 0.15329    |   0.0 |  0.02
Output  | 0.00024306 | 0.00024306 | 0.00024306 |   0.0 |  0.00
Modify  | 0.69782    | 0.69782    | 0.69782    |   0.0 |  0.10
Other   |            | 0.09553    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5935 ave        5935 max        5935 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:       538606 ave      538606 max      538606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538606
Ave neighs/atom = 134.6515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.088397440851, Press = -12.7749218396271
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 = 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  -13178.589     -13178.589     -13307.183     -13307.183      248.77523      248.77523      67422.028      67422.028     -276.92105     -276.92105    
      8000  -13173.598     -13173.598     -13304.332     -13304.332      252.91396      252.91396      67300.205      67300.205      1415.0297      1415.0297    
Loop time of 713.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.121 ns/day, 198.257 hours/ns, 1.401 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    | 712.7      | 712.7      | 712.7      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16348    | 0.16348    | 0.16348    |   0.0 |  0.02
Output  | 0.00019993 | 0.00019993 | 0.00019993 |   0.0 |  0.00
Modify  | 0.76359    | 0.76359    | 0.76359    |   0.0 |  0.11
Other   |            | 0.1003     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5987 ave        5987 max        5987 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:       538582 ave      538582 max      538582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538582
Ave neighs/atom = 134.6455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.186361265465, Press = 4.11090360091798
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 = 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   
      8000  -13173.598     -13173.598     -13304.332     -13304.332      252.91396      252.91396      67300.205      67300.205      1415.0297      1415.0297    
      9000  -13177.273     -13177.273     -13307.737     -13307.737      252.39281      252.39281      67485.641      67485.641     -1046.2144     -1046.2144    
Loop time of 700.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.123 ns/day, 194.585 hours/ns, 1.428 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    | 699.5      | 699.5      | 699.5      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15871    | 0.15871    | 0.15871    |   0.0 |  0.02
Output  | 0.00019179 | 0.00019179 | 0.00019179 |   0.0 |  0.00
Modify  | 0.74531    | 0.74531    | 0.74531    |   0.0 |  0.11
Other   |            | 0.09841    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5954 ave        5954 max        5954 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:       538916 ave      538916 max      538916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538916
Ave neighs/atom = 134.729
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.198988276243, Press = 2.66977610570949
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 = 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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13177.273     -13177.273     -13307.737     -13307.737      252.39281      252.39281      67485.641      67485.641     -1046.2144     -1046.2144    
     10000  -13175.042     -13175.042     -13309.23      -13309.23       259.59539      259.59539      67403.278      67403.278     -134.60224     -134.60224    
Loop time of 738.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.117 ns/day, 205.084 hours/ns, 1.354 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    | 737.23     | 737.23     | 737.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1649     | 0.1649     | 0.1649     |   0.0 |  0.02
Output  | 0.00019206 | 0.00019206 | 0.00019206 |   0.0 |  0.00
Modify  | 0.79933    | 0.79933    | 0.79933    |   0.0 |  0.11
Other   |            | 0.104      |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5941 ave        5941 max        5941 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:       538534 ave      538534 max      538534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538534
Ave neighs/atom = 134.6335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.560875826757, Press = -4.98538839784176
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 = 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  -13175.042     -13175.042     -13309.23      -13309.23       259.59539      259.59539      67403.278      67403.278     -134.60224     -134.60224    
     11000  -13175.697     -13175.697     -13308.366     -13308.366      256.65771      256.65771      67373.649      67373.649      287.02954      287.02954    
Loop time of 755.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 209.926 hours/ns, 1.323 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    | 754.63     | 754.63     | 754.63     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16655    | 0.16655    | 0.16655    |   0.0 |  0.02
Output  | 0.00019083 | 0.00019083 | 0.00019083 |   0.0 |  0.00
Modify  | 0.82932    | 0.82932    | 0.82932    |   0.0 |  0.11
Other   |            | 0.1058     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5967 ave        5967 max        5967 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:       538688 ave      538688 max      538688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538688
Ave neighs/atom = 134.672
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.510795109725, Press = 0.906537415570443
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 = 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  -13175.697     -13175.697     -13308.366     -13308.366      256.65771      256.65771      67373.649      67373.649      287.02954      287.02954    
     12000  -13179.194     -13179.194     -13305.909     -13305.909      245.1378       245.1378       67409.625      67409.625     -103.52225     -103.52225    
Loop time of 747.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.116 ns/day, 207.652 hours/ns, 1.338 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    | 746.46     | 746.46     | 746.46     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16474    | 0.16474    | 0.16474    |   0.0 |  0.02
Output  | 0.00023731 | 0.00023731 | 0.00023731 |   0.0 |  0.00
Modify  | 0.82023    | 0.82023    | 0.82023    |   0.0 |  0.11
Other   |            | 0.1051     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5960 ave        5960 max        5960 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:       538680 ave      538680 max      538680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538680
Ave neighs/atom = 134.67
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.50953287894, Press = 0.45237622538783
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 = 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  -13179.194     -13179.194     -13305.909     -13305.909      245.1378       245.1378       67409.625      67409.625     -103.52225     -103.52225    
     13000  -13175.011     -13175.011     -13308.373     -13308.373      257.99788      257.99788      67399.691      67399.691     -46.848653     -46.848653    
Loop time of 753.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 209.359 hours/ns, 1.327 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    | 752.59     | 752.59     | 752.59     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16708    | 0.16708    | 0.16708    |   0.0 |  0.02
Output  | 0.00018942 | 0.00018942 | 0.00018942 |   0.0 |  0.00
Modify  | 0.82523    | 0.82523    | 0.82523    |   0.0 |  0.11
Other   |            | 0.1064     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5989 ave        5989 max        5989 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:       538792 ave      538792 max      538792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538792
Ave neighs/atom = 134.698
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.329310513354, Press = -1.58550514990831
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 = 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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13175.011     -13175.011     -13308.373     -13308.373      257.99788      257.99788      67399.691      67399.691     -46.848653     -46.848653    
     14000  -13178.674     -13178.674     -13309.332     -13309.332      252.76561      252.76561      67375.566      67375.566      124.0065       124.0065     
Loop time of 713.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.121 ns/day, 198.171 hours/ns, 1.402 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    | 712.37     | 712.37     | 712.37     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17082    | 0.17082    | 0.17082    |   0.0 |  0.02
Output  | 0.001549   | 0.001549   | 0.001549   |   0.0 |  0.00
Modify  | 0.77628    | 0.77628    | 0.77628    |   0.0 |  0.11
Other   |            | 0.1        |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5939 ave        5939 max        5939 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:       538726 ave      538726 max      538726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538726
Ave neighs/atom = 134.6815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.157047172824, Press = 0.619283128501492
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 = 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  -13178.674     -13178.674     -13309.332     -13309.332      252.76561      252.76561      67375.566      67375.566      124.0065       124.0065     
     15000  -13176.391     -13176.391     -13306.028     -13306.028      250.79245      250.79245      67419.292      67419.292     -154.29939     -154.29939    
Loop time of 720.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 200.137 hours/ns, 1.388 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    | 719.44     | 719.44     | 719.44     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17024    | 0.17024    | 0.17024    |   0.0 |  0.02
Output  | 0.00022865 | 0.00022865 | 0.00022865 |   0.0 |  0.00
Modify  | 0.78083    | 0.78083    | 0.78083    |   0.0 |  0.11
Other   |            | 0.1017     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5957 ave        5957 max        5957 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:       538608 ave      538608 max      538608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538608
Ave neighs/atom = 134.652
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.135406080572, Press = -1.06852926512365
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 = 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  -13176.391     -13176.391     -13306.028     -13306.028      250.79245      250.79245      67419.292      67419.292     -154.29939     -154.29939    
     16000  -13178.624     -13178.624     -13308.601     -13308.601      251.44974      251.44974      67379.15       67379.15       192.31406      192.31406    
Loop time of 727.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.082 hours/ns, 1.375 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    | 726.44     | 726.44     | 726.44     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16252    | 0.16252    | 0.16252    |   0.0 |  0.02
Output  | 0.00028501 | 0.00028501 | 0.00028501 |   0.0 |  0.00
Modify  | 0.79054    | 0.79054    | 0.79054    |   0.0 |  0.11
Other   |            | 0.1027     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5985 ave        5985 max        5985 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:       538688 ave      538688 max      538688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538688
Ave neighs/atom = 134.672
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.166608133292, Press = -0.916188296221891
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 = 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  -13178.624     -13178.624     -13308.601     -13308.601      251.44974      251.44974      67379.15       67379.15       192.31406      192.31406    
     17000  -13172.251     -13172.251     -13305.635     -13305.635      258.04123      258.04123      67416.775      67416.775     -24.460322     -24.460322    
Loop time of 726.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 201.679 hours/ns, 1.377 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    | 724.98     | 724.98     | 724.98     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16794    | 0.16794    | 0.16794    |   0.0 |  0.02
Output  | 0.00024188 | 0.00024188 | 0.00024188 |   0.0 |  0.00
Modify  | 0.79309    | 0.79309    | 0.79309    |   0.0 |  0.11
Other   |            | 0.1021     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5959 ave        5959 max        5959 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:       538618 ave      538618 max      538618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538618
Ave neighs/atom = 134.6545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67401.0751348438

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0