# 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 4.044527357816695*${_u_distance}
variable latticeconst_converted equal 4.044527357816695*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04452735781669
Lattice spacing in x,y,z = 4.0445274 4.0445274 4.0445274
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.445274 40.445274 40.445274)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.445274 40.445274 40.445274)
  create_atoms CPU = 0.005 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 EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000
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 66161.1936860816    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*1*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66161.1936860816*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66161.1936860816 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_722733117926_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13106.159   -13106.159   -13247.353   -13247.353       273.15       273.15    66161.194    66161.194    2279.4642    2279.4642 
    1000   -12953.248   -12953.248   -13098.438   -13098.438    280.87946    280.87946    68000.322    68000.322     704.8282     704.8282 
Loop time of 125.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.789 hours/ns, 7.985 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    | 124.23     | 124.23     | 124.23     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20329    | 0.20329    | 0.20329    |   0.0 |  0.16
Output  | 0.00022355 | 0.00022355 | 0.00022355 |   0.0 |  0.00
Modify  | 0.70514    | 0.70514    | 0.70514    |   0.0 |  0.56
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12953.248   -12953.248   -13098.438   -13098.438    280.87946    280.87946    68000.322    68000.322     704.8282     704.8282 
    2000   -12967.221   -12967.221   -13104.851   -13104.851     266.2547     266.2547     68000.72     68000.72    -223.4698    -223.4698 
Loop time of 127.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.317 hours/ns, 7.865 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    | 126.14     | 126.14     | 126.14     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19975    | 0.19975    | 0.19975    |   0.0 |  0.16
Output  | 0.00025871 | 0.00025871 | 0.00025871 |   0.0 |  0.00
Modify  | 0.69339    | 0.69339    | 0.69339    |   0.0 |  0.55
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8245.00 ave        8245 max        8245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944594.0 ave      944594 max      944594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944594
Ave neighs/atom = 236.14850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12967.221   -12967.221   -13104.851   -13104.851     266.2547     266.2547     68000.72     68000.72    -223.4698    -223.4698 
    3000    -12961.67    -12961.67   -13103.655   -13103.655    274.67956    274.67956    67985.092    67985.092    109.80401    109.80401 
Loop time of 130.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.235 hours/ns, 7.666 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    | 129.44     | 129.44     | 129.44     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20283    | 0.20283    | 0.20283    |   0.0 |  0.16
Output  | 0.00021903 | 0.00021903 | 0.00021903 |   0.0 |  0.00
Modify  | 0.70317    | 0.70317    | 0.70317    |   0.0 |  0.54
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8249.00 ave        8249 max        8249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944404.0 ave      944404 max      944404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944404
Ave neighs/atom = 236.10100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -12961.67    -12961.67   -13103.655   -13103.655    274.67956    274.67956    67985.092    67985.092    109.80401    109.80401 
    4000   -12961.355   -12961.355   -13102.395   -13102.395    272.85111    272.85111    68066.868    68066.868   -906.56444   -906.56444 
Loop time of 127.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.363 hours/ns, 7.855 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    | 126.32     | 126.32     | 126.32     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19808    | 0.19808    | 0.19808    |   0.0 |  0.16
Output  | 0.00031167 | 0.00031167 | 0.00031167 |   0.0 |  0.00
Modify  | 0.68628    | 0.68628    | 0.68628    |   0.0 |  0.54
Other   |            | 0.1017     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8240.00 ave        8240 max        8240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944682.0 ave      944682 max      944682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944682
Ave neighs/atom = 236.17050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12961.355   -12961.355   -13102.395   -13102.395    272.85111    272.85111    68066.868    68066.868   -906.56444   -906.56444 
    5000   -12965.521   -12965.521   -13107.013   -13107.013    273.72602    273.72602    67958.164    67958.164    110.40849    110.40849 
Loop time of 129.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.875 hours/ns, 7.743 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    | 128.15     | 128.15     | 128.15     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2008     | 0.2008     | 0.2008     |   0.0 |  0.16
Output  | 0.00018036 | 0.00018036 | 0.00018036 |   0.0 |  0.00
Modify  | 0.70046    | 0.70046    | 0.70046    |   0.0 |  0.54
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8239.00 ave        8239 max        8239 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      943234.0 ave      943234 max      943234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943234
Ave neighs/atom = 235.80850
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 = 272.599909165533, Press = 631.106978805375
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12965.521   -12965.521   -13107.013   -13107.013    273.72602    273.72602    67958.164    67958.164    110.40849    110.40849 
    6000   -12960.301   -12960.301   -13102.008   -13102.008    274.14256    274.14256    67986.344    67986.344    464.36143    464.36143 
Loop time of 124.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.525 hours/ns, 8.046 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    | 123.29     | 123.29     | 123.29     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19824    | 0.19824    | 0.19824    |   0.0 |  0.16
Output  | 0.0002714  | 0.0002714  | 0.0002714  |   0.0 |  0.00
Modify  | 0.6996     | 0.6996     | 0.6996     |   0.0 |  0.56
Other   |            | 0.1025     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8268.00 ave        8268 max        8268 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945166.0 ave      945166 max      945166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945166
Ave neighs/atom = 236.29150
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 = 272.823239237698, Press = 38.0809196920862
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12960.301   -12960.301   -13102.008   -13102.008    274.14256    274.14256    67986.344    67986.344    464.36143    464.36143 
    7000   -12966.048   -12966.048   -13104.134   -13104.134    267.13597    267.13597    67939.839    67939.839    712.57268    712.57268 
Loop time of 127.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.319 hours/ns, 7.865 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    | 126.13     | 126.13     | 126.13     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19947    | 0.19947    | 0.19947    |   0.0 |  0.16
Output  | 0.0001818  | 0.0001818  | 0.0001818  |   0.0 |  0.00
Modify  | 0.7143     | 0.7143     | 0.7143     |   0.0 |  0.56
Other   |            | 0.1026     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944692.0 ave      944692 max      944692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944692
Ave neighs/atom = 236.17300
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 = 273.03886304067, Press = 17.5948874756676
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12966.048   -12966.048   -13104.134   -13104.134    267.13597    267.13597    67939.839    67939.839    712.57268    712.57268 
    8000   -12959.875   -12959.875   -13105.135   -13105.135    281.01658    281.01658     67902.74     67902.74    1371.5572    1371.5572 
Loop time of 129.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.980 hours/ns, 7.720 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    | 128.51     | 128.51     | 128.51     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20131    | 0.20131    | 0.20131    |   0.0 |  0.16
Output  | 0.00023031 | 0.00023031 | 0.00023031 |   0.0 |  0.00
Modify  | 0.71973    | 0.71973    | 0.71973    |   0.0 |  0.56
Other   |            | 0.1019     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8242.00 ave        8242 max        8242 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945422.0 ave      945422 max      945422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945422
Ave neighs/atom = 236.35550
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 = 273.12441235041, Press = 6.40848898721156
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12959.875   -12959.875   -13105.135   -13105.135    281.01658    281.01658     67902.74     67902.74    1371.5572    1371.5572 
    9000   -12964.341   -12964.341   -13106.733   -13106.733    275.46783    275.46783    67970.164    67970.164    40.311823    40.311823 
Loop time of 132.149 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.708 hours/ns, 7.567 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    | 131.13     | 131.13     | 131.13     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19993    | 0.19993    | 0.19993    |   0.0 |  0.15
Output  | 0.00022666 | 0.00022666 | 0.00022666 |   0.0 |  0.00
Modify  | 0.717      | 0.717      | 0.717      |   0.0 |  0.54
Other   |            | 0.1015     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8235.00 ave        8235 max        8235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945830.0 ave      945830 max      945830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945830
Ave neighs/atom = 236.45750
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 = 273.36447825949, Press = 6.79559087080362
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12964.341   -12964.341   -13106.733   -13106.733    275.46783    275.46783    67970.164    67970.164    40.311823    40.311823 
   10000   -12958.001   -12958.001   -13103.537   -13103.537    281.54984    281.54984    68012.457    68012.457   -2.8599992   -2.8599992 
Loop time of 127.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.513 hours/ns, 7.822 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    | 126.83     | 126.83     | 126.83     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20069    | 0.20069    | 0.20069    |   0.0 |  0.16
Output  | 0.0001799  | 0.0001799  | 0.0001799  |   0.0 |  0.00
Modify  | 0.71634    | 0.71634    | 0.71634    |   0.0 |  0.56
Other   |            | 0.1019     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8246.00 ave        8246 max        8246 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944866.0 ave      944866 max      944866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944866
Ave neighs/atom = 236.21650
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 = 273.65718274477, Press = 7.17557667029585
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12958.001   -12958.001   -13103.537   -13103.537    281.54984    281.54984    68012.457    68012.457   -2.8599992   -2.8599992 
   11000   -12963.254   -12963.254   -13104.237   -13104.237    272.74152    272.74152    67975.932    67975.932    324.83167    324.83167 
Loop time of 126.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.024 hours/ns, 7.931 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    | 125.07     | 125.07     | 125.07     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19953    | 0.19953    | 0.19953    |   0.0 |  0.16
Output  | 0.00017442 | 0.00017442 | 0.00017442 |   0.0 |  0.00
Modify  | 0.7129     | 0.7129     | 0.7129     |   0.0 |  0.57
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8257.00 ave        8257 max        8257 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944220.0 ave      944220 max      944220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944220
Ave neighs/atom = 236.05500
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 = 273.71592676168, Press = 1.20158803558622
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12963.254   -12963.254   -13104.237   -13104.237    272.74152    272.74152    67975.932    67975.932    324.83167    324.83167 
   12000    -12964.53    -12964.53    -13103.92    -13103.92    269.65864    269.65864    68022.307    68022.307    -403.5347    -403.5347 
Loop time of 126.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.038 hours/ns, 7.928 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    | 125.13     | 125.13     | 125.13     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19893    | 0.19893    | 0.19893    |   0.0 |  0.16
Output  | 0.00017794 | 0.00017794 | 0.00017794 |   0.0 |  0.00
Modify  | 0.70587    | 0.70587    | 0.70587    |   0.0 |  0.56
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8243.00 ave        8243 max        8243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944862.0 ave      944862 max      944862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944862
Ave neighs/atom = 236.21550
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 = 273.661522482117, Press = -3.99776730622908
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -12964.53    -12964.53    -13103.92    -13103.92    269.65864    269.65864    68022.307    68022.307    -403.5347    -403.5347 
   13000   -12962.039   -12962.039   -13102.721   -13102.721    272.15893    272.15893    68095.782    68095.782   -1478.6962   -1478.6962 
Loop time of 123.618 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.338 hours/ns, 8.089 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    | 122.62     | 122.62     | 122.62     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19677    | 0.19677    | 0.19677    |   0.0 |  0.16
Output  | 0.00017912 | 0.00017912 | 0.00017912 |   0.0 |  0.00
Modify  | 0.70087    | 0.70087    | 0.70087    |   0.0 |  0.57
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8256.00 ave        8256 max        8256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944070.0 ave      944070 max      944070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944070
Ave neighs/atom = 236.01750
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 = 273.497248686585, Press = 3.9947914252167
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12962.039   -12962.039   -13102.721   -13102.721    272.15893    272.15893    68095.782    68095.782   -1478.6962   -1478.6962 
   14000   -12962.515   -12962.515   -13103.628   -13103.628    272.99204    272.99204     67966.53     67966.53    411.55252    411.55252 
Loop time of 126.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.269 hours/ns, 7.876 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    | 125.95     | 125.95     | 125.95     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20052    | 0.20052    | 0.20052    |   0.0 |  0.16
Output  | 0.00017731 | 0.00017731 | 0.00017731 |   0.0 |  0.00
Modify  | 0.71342    | 0.71342    | 0.71342    |   0.0 |  0.56
Other   |            | 0.1016     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8239.00 ave        8239 max        8239 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      942958.0 ave      942958 max      942958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942958
Ave neighs/atom = 235.73950
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 = 273.540147872513, Press = 5.90310869320473
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12962.515   -12962.515   -13103.628   -13103.628    272.99204    272.99204     67966.53     67966.53    411.55252    411.55252 
   15000   -12963.464   -12963.464   -13103.965   -13103.965    271.80935    271.80935     68001.49     68001.49    122.17501    122.17501 
Loop time of 128.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.777 hours/ns, 7.764 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    | 127.77     | 127.77     | 127.77     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2013     | 0.2013     | 0.2013     |   0.0 |  0.16
Output  | 0.00018255 | 0.00018255 | 0.00018255 |   0.0 |  0.00
Modify  | 0.72475    | 0.72475    | 0.72475    |   0.0 |  0.56
Other   |            | 0.1033     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8251.00 ave        8251 max        8251 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944864.0 ave      944864 max      944864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944864
Ave neighs/atom = 236.21600
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 = 273.472935024186, Press = 1.50725560533633
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12963.464   -12963.464   -13103.965   -13103.965    271.80935    271.80935     68001.49     68001.49    122.17501    122.17501 
   16000   -12961.947   -12961.947   -13106.164   -13106.164     278.9992     278.9992    68055.714    68055.714   -1166.9474   -1166.9474 
Loop time of 128.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.785 hours/ns, 7.762 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    | 127.8      | 127.8      | 127.8      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20216    | 0.20216    | 0.20216    |   0.0 |  0.16
Output  | 0.00022427 | 0.00022427 | 0.00022427 |   0.0 |  0.00
Modify  | 0.7217     | 0.7217     | 0.7217     |   0.0 |  0.56
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8262.00 ave        8262 max        8262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944560.0 ave      944560 max      944560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944560
Ave neighs/atom = 236.14000
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 = 273.533850808035, Press = 3.07078194775369
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12961.947   -12961.947   -13106.164   -13106.164     278.9992     278.9992    68055.714    68055.714   -1166.9474   -1166.9474 
   17000   -12959.855   -12959.855   -13101.565   -13101.565    274.14851    274.14851    68006.277    68006.277    210.39114    210.39114 
Loop time of 128.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.788 hours/ns, 7.762 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    | 127.81     | 127.81     | 127.81     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.201      | 0.201      | 0.201      |   0.0 |  0.16
Output  | 0.00017808 | 0.00017808 | 0.00017808 |   0.0 |  0.00
Modify  | 0.723      | 0.723      | 0.723      |   0.0 |  0.56
Other   |            | 0.1036     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8243.00 ave        8243 max        8243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      943690.0 ave      943690 max      943690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943690
Ave neighs/atom = 235.92250
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 = 273.591584686339, Press = 3.29036060154131
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12959.855   -12959.855   -13101.565   -13101.565    274.14851    274.14851    68006.277    68006.277    210.39114    210.39114 
   18000   -12964.984   -12964.984   -13106.552   -13106.552    273.87281    273.87281    67946.168    67946.168    360.38912    360.38912 
Loop time of 129.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.990 hours/ns, 7.718 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    | 128.53     | 128.53     | 128.53     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20273    | 0.20273    | 0.20273    |   0.0 |  0.16
Output  | 0.00018162 | 0.00018162 | 0.00018162 |   0.0 |  0.00
Modify  | 0.72314    | 0.72314    | 0.72314    |   0.0 |  0.56
Other   |            | 0.1028     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8261.00 ave        8261 max        8261 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944604.0 ave      944604 max      944604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944604
Ave neighs/atom = 236.15100
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 = 273.677450233327, Press = 2.0413135544993
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12964.984   -12964.984   -13106.552   -13106.552    273.87281    273.87281    67946.168    67946.168    360.38912    360.38912 
   19000    -12962.92    -12962.92   -13102.622   -13102.622    270.26404    270.26404    67938.998    67938.998    1056.2763    1056.2763 
Loop time of 130.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.239 hours/ns, 7.665 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    | 129.42     | 129.42     | 129.42     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20415    | 0.20415    | 0.20415    |   0.0 |  0.16
Output  | 0.00022619 | 0.00022619 | 0.00022619 |   0.0 |  0.00
Modify  | 0.73623    | 0.73623    | 0.73623    |   0.0 |  0.56
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8248.00 ave        8248 max        8248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945254.0 ave      945254 max      945254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945254
Ave neighs/atom = 236.31350
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 = 273.685832595997, Press = -1.81835825173707
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -12962.92    -12962.92   -13102.622   -13102.622    270.26404    270.26404    67938.998    67938.998    1056.2763    1056.2763 
   20000   -12964.749   -12964.749    -13106.58    -13106.58    274.38183    274.38183    68076.652    68076.652   -1551.3097   -1551.3097 
Loop time of 132.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.901 hours/ns, 7.528 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    | 131.79     | 131.79     | 131.79     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2047     | 0.2047     | 0.2047     |   0.0 |  0.15
Output  | 0.0001797  | 0.0001797  | 0.0001797  |   0.0 |  0.00
Modify  | 0.74406    | 0.74406    | 0.74406    |   0.0 |  0.56
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8244.00 ave        8244 max        8244 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945162.0 ave      945162 max      945162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945162
Ave neighs/atom = 236.29050
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 = 273.608430494234, Press = 0.0410021171916791
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12964.749   -12964.749    -13106.58    -13106.58    274.38183    274.38183    68076.652    68076.652   -1551.3097   -1551.3097 
   21000   -12968.008   -12968.008    -13108.23    -13108.23    271.26983    271.26983    67966.559    67966.559    -108.1847    -108.1847 
Loop time of 125.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.729 hours/ns, 7.998 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    | 124.02     | 124.02     | 124.02     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.197      | 0.197      | 0.197      |   0.0 |  0.16
Output  | 0.00017796 | 0.00017796 | 0.00017796 |   0.0 |  0.00
Modify  | 0.70282    | 0.70282    | 0.70282    |   0.0 |  0.56
Other   |            | 0.1019     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8235.00 ave        8235 max        8235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      943446.0 ave      943446 max      943446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943446
Ave neighs/atom = 235.86150
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 = 273.585984523702, Press = 2.70312689345119
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12968.008   -12968.008    -13108.23    -13108.23    271.26983    271.26983    67966.559    67966.559    -108.1847    -108.1847 
   22000   -12962.639   -12962.639   -13104.888   -13104.888    275.18941    275.18941    67977.057    67977.057    270.90431    270.90431 
Loop time of 127.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.294 hours/ns, 7.870 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    | 126.04     | 126.04     | 126.04     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19962    | 0.19962    | 0.19962    |   0.0 |  0.16
Output  | 0.00018303 | 0.00018303 | 0.00018303 |   0.0 |  0.00
Modify  | 0.72089    | 0.72089    | 0.72089    |   0.0 |  0.57
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8249.00 ave        8249 max        8249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945000.0 ave      945000 max      945000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945000
Ave neighs/atom = 236.25000
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 = 273.461058152632, Press = 1.85936331667139
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12962.639   -12962.639   -13104.888   -13104.888    275.18941    275.18941    67977.057    67977.057    270.90431    270.90431 
   23000   -12964.816   -12964.816   -13106.093   -13106.093    273.30837    273.30837    67956.413    67956.413    291.22442    291.22442 
Loop time of 126.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.168 hours/ns, 7.899 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    | 125.6      | 125.6      | 125.6      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19812    | 0.19812    | 0.19812    |   0.0 |  0.16
Output  | 0.00017652 | 0.00017652 | 0.00017652 |   0.0 |  0.00
Modify  | 0.70778    | 0.70778    | 0.70778    |   0.0 |  0.56
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8245.00 ave        8245 max        8245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944872.0 ave      944872 max      944872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944872
Ave neighs/atom = 236.21800
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 = 273.457468640059, Press = 1.33762741207802
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12964.816   -12964.816   -13106.093   -13106.093    273.30837    273.30837    67956.413    67956.413    291.22442    291.22442 
   24000   -12960.658   -12960.658    -13104.31    -13104.31    277.90284    277.90284    68036.309    68036.309   -547.00399   -547.00399 
Loop time of 133.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.217 hours/ns, 7.464 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    | 132.92     | 132.92     | 132.92     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20555    | 0.20555    | 0.20555    |   0.0 |  0.15
Output  | 0.00017944 | 0.00017944 | 0.00017944 |   0.0 |  0.00
Modify  | 0.74751    | 0.74751    | 0.74751    |   0.0 |  0.56
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8264.00 ave        8264 max        8264 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      944948.0 ave      944948 max      944948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944948
Ave neighs/atom = 236.23700
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 = 273.446568411059, Press = 0.708111190588677
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12960.658   -12960.658    -13104.31    -13104.31    277.90284    277.90284    68036.309    68036.309   -547.00399   -547.00399 
   25000   -12965.223   -12965.223   -13103.235   -13103.235    266.99293    266.99293    67958.681    67958.681    591.49365    591.49365 
Loop time of 133.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.061 hours/ns, 7.495 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    | 132.37     | 132.37     | 132.37     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20458    | 0.20458    | 0.20458    |   0.0 |  0.15
Output  | 0.00017821 | 0.00017821 | 0.00017821 |   0.0 |  0.00
Modify  | 0.74091    | 0.74091    | 0.74091    |   0.0 |  0.56
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8237.00 ave        8237 max        8237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      943916.0 ave      943916 max      943916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943916
Ave neighs/atom = 235.97900
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 = 273.374844114605, Press = 1.90010716961792
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12965.223   -12965.223   -13103.235   -13103.235    266.99293    266.99293    67958.681    67958.681    591.49365    591.49365 
   26000   -12960.217   -12960.217   -13103.708   -13103.708    277.59201    277.59201    67927.471    67927.471    1071.1636    1071.1636 
Loop time of 126.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.272 hours/ns, 7.875 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    | 125.96     | 125.96     | 125.96     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20224    | 0.20224    | 0.20224    |   0.0 |  0.16
Output  | 0.00017959 | 0.00017959 | 0.00017959 |   0.0 |  0.00
Modify  | 0.71671    | 0.71671    | 0.71671    |   0.0 |  0.56
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8246.00 ave        8246 max        8246 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945058.0 ave      945058 max      945058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945058
Ave neighs/atom = 236.26450
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 = 273.328209577979, Press = 1.60027169133021
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12960.217   -12960.217   -13103.708   -13103.708    277.59201    277.59201    67927.471    67927.471    1071.1636    1071.1636 
   27000   -12968.317   -12968.317   -13107.627   -13107.627    269.50383    269.50383     68033.26     68033.26   -1109.8234   -1109.8234 
Loop time of 129.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.069 hours/ns, 7.701 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    | 128.83     | 128.83     | 128.83     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20315    | 0.20315    | 0.20315    |   0.0 |  0.16
Output  | 0.00017951 | 0.00017951 | 0.00017951 |   0.0 |  0.00
Modify  | 0.71883    | 0.71883    | 0.71883    |   0.0 |  0.55
Other   |            | 0.1023     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8261.00 ave        8261 max        8261 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      945552.0 ave      945552 max      945552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945552
Ave neighs/atom = 236.38800
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67996.0777586924

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0