# 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 4.049998879432679*${_u_distance}
variable latticeconst_converted equal 4.049998879432679*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999887943268
Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989
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 (40.499989 40.499989 40.499989)
  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 (40.499989 40.499989 40.499989)
  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 MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_001
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.0698596988    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*${_u_distance})
variable      V0_metal equal 66430.0698596988/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0698596988*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0698596988 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_315820974149_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.104   -13309.104    -13439.96    -13439.96       253.15       253.15     66430.07     66430.07    2104.0171    2104.0171 
    1000   -13159.015   -13159.015   -13298.236   -13298.236    269.33264    269.33264    67685.869    67685.869    727.88319    727.88319 
Loop time of 199.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.293 hours/ns, 5.024 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    | 198.12     | 198.12     | 198.12     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15483    | 0.15483    | 0.15483    |   0.0 |  0.08
Output  | 0.00022436 | 0.00022436 | 0.00022436 |   0.0 |  0.00
Modify  | 0.68186    | 0.68186    | 0.68186    |   0.0 |  0.34
Other   |            | 0.09815    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13159.015   -13159.015   -13298.236   -13298.236    269.33264    269.33264    67685.869    67685.869    727.88319    727.88319 
    2000    -13174.94    -13174.94   -13302.544   -13302.544    246.85719    246.85719    67672.024    67672.024    254.08028    254.08028 
Loop time of 199.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.446 hours/ns, 5.010 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    | 198.68     | 198.68     | 198.68     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15134    | 0.15134    | 0.15134    |   0.0 |  0.08
Output  | 0.00025735 | 0.00025735 | 0.00025735 |   0.0 |  0.00
Modify  | 0.67776    | 0.67776    | 0.67776    |   0.0 |  0.34
Other   |            | 0.0981     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321056.0 ave      321056 max      321056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321056
Ave neighs/atom = 80.264000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13174.94    -13174.94   -13302.544   -13302.544    246.85719    246.85719    67672.024    67672.024    254.08028    254.08028 
    3000   -13167.366   -13167.366   -13301.729   -13301.729    259.93329    259.93329    67697.898    67697.898    217.35041    217.35041 
Loop time of 202.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.207 hours/ns, 4.942 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    | 201.39     | 201.39     | 201.39     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15604    | 0.15604    | 0.15604    |   0.0 |  0.08
Output  | 0.00025367 | 0.00025367 | 0.00025367 |   0.0 |  0.00
Modify  | 0.69421    | 0.69421    | 0.69421    |   0.0 |  0.34
Other   |            | 0.1        |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321004.0 ave      321004 max      321004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321004
Ave neighs/atom = 80.251000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13167.366   -13167.366   -13301.729   -13301.729    259.93329    259.93329    67697.898    67697.898    217.35041    217.35041 
    4000   -13172.374   -13172.374   -13300.151   -13300.151    247.19209    247.19209    67666.746    67666.746    493.22391    493.22391 
Loop time of 203.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.528 hours/ns, 4.914 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    | 202.54     | 202.54     | 202.54     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15498    | 0.15498    | 0.15498    |   0.0 |  0.08
Output  | 0.00025625 | 0.00025625 | 0.00025625 |   0.0 |  0.00
Modify  | 0.70305    | 0.70305    | 0.70305    |   0.0 |  0.35
Other   |            | 0.09987    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320940.0 ave      320940 max      320940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320940
Ave neighs/atom = 80.235000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13172.374   -13172.374   -13300.151   -13300.151    247.19209    247.19209    67666.746    67666.746    493.22391    493.22391 
    5000   -13168.049   -13168.049   -13297.652   -13297.652    250.72665    250.72665    67695.615    67695.615    488.91618    488.91618 
Loop time of 202.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.128 hours/ns, 4.949 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    | 201.11     | 201.11     | 201.11     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15367    | 0.15367    | 0.15367    |   0.0 |  0.08
Output  | 0.00017907 | 0.00017907 | 0.00017907 |   0.0 |  0.00
Modify  | 0.69628    | 0.69628    | 0.69628    |   0.0 |  0.34
Other   |            | 0.09908    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320998.0 ave      320998 max      320998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320998
Ave neighs/atom = 80.249500
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 = 256.431468933037, Press = -103.786303217353
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13168.049   -13168.049   -13297.652   -13297.652    250.72665    250.72665    67695.615    67695.615    488.91618    488.91618 
    6000   -13170.916   -13170.916   -13299.612   -13299.612    248.97017    248.97017    67676.778    67676.778    417.99074    417.99074 
Loop time of 204.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.778 hours/ns, 4.892 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    | 203.41     | 203.41     | 203.41     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15725    | 0.15725    | 0.15725    |   0.0 |  0.08
Output  | 0.00017669 | 0.00017669 | 0.00017669 |   0.0 |  0.00
Modify  | 0.73089    | 0.73089    | 0.73089    |   0.0 |  0.36
Other   |            | 0.1        |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320944.0 ave      320944 max      320944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320944
Ave neighs/atom = 80.236000
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 = 252.983367736011, Press = -1.89637012547901
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13170.916   -13170.916   -13299.612   -13299.612    248.97017    248.97017    67676.778    67676.778    417.99074    417.99074 
    7000   -13168.579   -13168.579   -13301.006   -13301.006    256.19051    256.19051    67685.804    67685.804    378.24787    378.24787 
Loop time of 200.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.625 hours/ns, 4.994 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    | 199.29     | 199.29     | 199.29     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15336    | 0.15336    | 0.15336    |   0.0 |  0.08
Output  | 0.00017934 | 0.00017934 | 0.00017934 |   0.0 |  0.00
Modify  | 0.70711    | 0.70711    | 0.70711    |   0.0 |  0.35
Other   |            | 0.09859    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321066.0 ave      321066 max      321066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321066
Ave neighs/atom = 80.266500
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 = 253.30559055294, Press = -4.34182522754645
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13168.579   -13168.579   -13301.006   -13301.006    256.19051    256.19051    67685.804    67685.804    378.24787    378.24787 
    8000   -13168.909   -13168.909   -13300.532   -13300.532    254.63486    254.63486    67624.366    67624.366    996.27763    996.27763 
Loop time of 200.349 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.653 hours/ns, 4.991 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    | 199.38     | 199.38     | 199.38     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15399    | 0.15399    | 0.15399    |   0.0 |  0.08
Output  | 0.00017604 | 0.00017604 | 0.00017604 |   0.0 |  0.00
Modify  | 0.71054    | 0.71054    | 0.71054    |   0.0 |  0.35
Other   |            | 0.09975    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321096.0 ave      321096 max      321096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321096
Ave neighs/atom = 80.274000
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 = 253.142119009662, Press = 1.36572168964082
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13168.909   -13168.909   -13300.532   -13300.532    254.63486    254.63486    67624.366    67624.366    996.27763    996.27763 
    9000   -13173.248   -13173.248   -13302.383   -13302.383    249.82017    249.82017      67559.7      67559.7    1506.3706    1506.3706 
Loop time of 199.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.489 hours/ns, 5.006 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    | 198.8      | 198.8      | 198.8      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15372    | 0.15372    | 0.15372    |   0.0 |  0.08
Output  | 0.00017939 | 0.00017939 | 0.00017939 |   0.0 |  0.00
Modify  | 0.70747    | 0.70747    | 0.70747    |   0.0 |  0.35
Other   |            | 0.09839    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321234.0 ave      321234 max      321234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321234
Ave neighs/atom = 80.308500
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 = 252.9836724502, Press = 1.49856795045437
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13173.248   -13173.248   -13302.383   -13302.383    249.82017    249.82017      67559.7      67559.7    1506.3706    1506.3706 
   10000   -13169.933   -13169.933   -13302.853   -13302.853    257.14296    257.14296    67623.393    67623.393    786.90509    786.90509 
Loop time of 201.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.016 hours/ns, 4.959 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    | 200.69     | 200.69     | 200.69     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15461    | 0.15461    | 0.15461    |   0.0 |  0.08
Output  | 0.00018018 | 0.00018018 | 0.00018018 |   0.0 |  0.00
Modify  | 0.71565    | 0.71565    | 0.71565    |   0.0 |  0.35
Other   |            | 0.09957    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321570.0 ave      321570 max      321570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321570
Ave neighs/atom = 80.392500
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 = 252.839123168681, Press = -0.854039320081318
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13169.933   -13169.933   -13302.853   -13302.853    257.14296    257.14296    67623.393    67623.393    786.90509    786.90509 
   11000   -13170.858   -13170.858   -13302.821   -13302.821    255.29146    255.29146    67668.701    67668.701    344.19743    344.19743 
Loop time of 199.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.387 hours/ns, 5.015 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    | 198.43     | 198.43     | 198.43     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.154      | 0.154      | 0.154      |   0.0 |  0.08
Output  | 0.00022365 | 0.00022365 | 0.00022365 |   0.0 |  0.00
Modify  | 0.70822    | 0.70822    | 0.70822    |   0.0 |  0.36
Other   |            | 0.09886    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321126.0 ave      321126 max      321126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321126
Ave neighs/atom = 80.281500
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 = 252.658487661417, Press = -0.395734216199969
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13170.858   -13170.858   -13302.821   -13302.821    255.29146    255.29146    67668.701    67668.701    344.19743    344.19743 
   12000   -13164.917   -13164.917   -13298.512   -13298.512    258.44789    258.44789    67699.839    67699.839    472.23264    472.23264 
Loop time of 199.307 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.363 hours/ns, 5.017 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    | 198.35     | 198.35     | 198.35     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15477    | 0.15477    | 0.15477    |   0.0 |  0.08
Output  | 0.00018178 | 0.00018178 | 0.00018178 |   0.0 |  0.00
Modify  | 0.70651    | 0.70651    | 0.70651    |   0.0 |  0.35
Other   |            | 0.09862    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320974.0 ave      320974 max      320974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320974
Ave neighs/atom = 80.243500
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 = 252.906749164036, Press = -0.918754168307849
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13164.917   -13164.917   -13298.512   -13298.512    258.44789    258.44789    67699.839    67699.839    472.23264    472.23264 
   13000   -13172.301   -13172.301   -13302.237   -13302.237     251.3702     251.3702    67634.629    67634.629    722.65309    722.65309 
Loop time of 199.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.401 hours/ns, 5.014 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    | 198.48     | 198.48     | 198.48     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15563    | 0.15563    | 0.15563    |   0.0 |  0.08
Output  | 0.00017313 | 0.00017313 | 0.00017313 |   0.0 |  0.00
Modify  | 0.70797    | 0.70797    | 0.70797    |   0.0 |  0.35
Other   |            | 0.09876    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321094.0 ave      321094 max      321094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321094
Ave neighs/atom = 80.273500
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 = 252.998896558342, Press = -0.961523498621771
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13172.301   -13172.301   -13302.237   -13302.237     251.3702     251.3702    67634.629    67634.629    722.65309    722.65309 
   14000   -13165.644   -13165.644   -13300.849   -13300.849    261.56248    261.56248    67604.914    67604.914    1293.5995    1293.5995 
Loop time of 197.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.936 hours/ns, 5.056 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    | 196.82     | 196.82     | 196.82     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15315    | 0.15315    | 0.15315    |   0.0 |  0.08
Output  | 0.00017955 | 0.00017955 | 0.00017955 |   0.0 |  0.00
Modify  | 0.6996     | 0.6996     | 0.6996     |   0.0 |  0.35
Other   |            | 0.09922    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321130.0 ave      321130 max      321130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321130
Ave neighs/atom = 80.282500
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 = 253.158337311214, Press = -2.77761519733495
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13165.644   -13165.644   -13300.849   -13300.849    261.56248    261.56248    67604.914    67604.914    1293.5995    1293.5995 
   15000   -13171.662   -13171.662   -13303.223   -13303.223    254.51309    254.51309    67636.349    67636.349    599.08616    599.08616 
Loop time of 198.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.269 hours/ns, 5.026 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    | 198.01     | 198.01     | 198.01     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15396    | 0.15396    | 0.15396    |   0.0 |  0.08
Output  | 0.00018596 | 0.00018596 | 0.00018596 |   0.0 |  0.00
Modify  | 0.70464    | 0.70464    | 0.70464    |   0.0 |  0.35
Other   |            | 0.0981     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321394.0 ave      321394 max      321394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321394
Ave neighs/atom = 80.348500
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 = 253.205437434043, Press = -3.43684112235941
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13171.662   -13171.662   -13303.223   -13303.223    254.51309    254.51309    67636.349    67636.349    599.08616    599.08616 
   16000   -13168.346   -13168.346   -13299.109   -13299.109    252.96947    252.96947    67704.013    67704.013    313.75063    313.75063 
Loop time of 198.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.266 hours/ns, 5.026 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    | 197.99     | 197.99     | 197.99     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15424    | 0.15424    | 0.15424    |   0.0 |  0.08
Output  | 0.00017811 | 0.00017811 | 0.00017811 |   0.0 |  0.00
Modify  | 0.70919    | 0.70919    | 0.70919    |   0.0 |  0.36
Other   |            | 0.09921    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321178.0 ave      321178 max      321178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321178
Ave neighs/atom = 80.294500
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 = 253.113119486548, Press = -2.21746352775145
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13168.346   -13168.346   -13299.109   -13299.109    252.96947    252.96947    67704.013    67704.013    313.75063    313.75063 
   17000   -13169.383   -13169.383   -13301.198   -13301.198    255.00429    255.00429    67703.592    67703.592    121.39215    121.39215 
Loop time of 201.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.878 hours/ns, 4.971 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    | 200.19     | 200.19     | 200.19     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15469    | 0.15469    | 0.15469    |   0.0 |  0.08
Output  | 0.00022901 | 0.00022901 | 0.00022901 |   0.0 |  0.00
Modify  | 0.71426    | 0.71426    | 0.71426    |   0.0 |  0.36
Other   |            | 0.09963    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321100.0 ave      321100 max      321100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321100
Ave neighs/atom = 80.275000
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 = 253.097909126144, Press = -1.96374605616923
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13169.383   -13169.383   -13301.198   -13301.198    255.00429    255.00429    67703.592    67703.592    121.39215    121.39215 
   18000   -13164.551   -13164.551   -13298.003   -13298.003    258.17328    258.17328    67746.659    67746.659   -7.5060111   -7.5060111 
Loop time of 201.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.900 hours/ns, 4.969 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    | 200.27     | 200.27     | 200.27     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15463    | 0.15463    | 0.15463    |   0.0 |  0.08
Output  | 0.00017954 | 0.00017954 | 0.00017954 |   0.0 |  0.00
Modify  | 0.71906    | 0.71906    | 0.71906    |   0.0 |  0.36
Other   |            | 0.09908    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      321070.0 ave      321070 max      321070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 321070
Ave neighs/atom = 80.267500
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 = 253.131500553142, Press = -1.49964251219617
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13164.551   -13164.551   -13298.003   -13298.003    258.17328    258.17328    67746.659    67746.659   -7.5060111   -7.5060111 
   19000   -13170.483   -13170.483   -13301.178   -13301.178    252.83756    252.83756    67740.099    67740.099   -285.92032   -285.92032 
Loop time of 198.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.267 hours/ns, 5.026 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    | 198        | 198        | 198        |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15526    | 0.15526    | 0.15526    |   0.0 |  0.08
Output  | 0.00017765 | 0.00017765 | 0.00017765 |   0.0 |  0.00
Modify  | 0.70566    | 0.70566    | 0.70566    |   0.0 |  0.35
Other   |            | 0.09794    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320752.0 ave      320752 max      320752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320752
Ave neighs/atom = 80.188000
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 = 253.252531088265, Press = -1.2158629758872
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13170.483   -13170.483   -13301.178   -13301.178    252.83756    252.83756    67740.099    67740.099   -285.92032   -285.92032 
   20000   -13166.145   -13166.145   -13298.326   -13298.326    255.71278    255.71278    67820.687    67820.687   -797.60526   -797.60526 
Loop time of 199.115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.310 hours/ns, 5.022 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    | 198.16     | 198.16     | 198.16     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15266    | 0.15266    | 0.15266    |   0.0 |  0.08
Output  | 0.00018334 | 0.00018334 | 0.00018334 |   0.0 |  0.00
Modify  | 0.70352    | 0.70352    | 0.70352    |   0.0 |  0.35
Other   |            | 0.09918    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320806.0 ave      320806 max      320806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320806
Ave neighs/atom = 80.201500
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 = 253.303423666576, Press = -1.49762109673949
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13166.145   -13166.145   -13298.326   -13298.326    255.71278    255.71278    67820.687    67820.687   -797.60526   -797.60526 
   21000   -13172.129   -13172.129   -13303.974   -13303.974    255.06355    255.06355     67796.01     67796.01    -1066.004    -1066.004 
Loop time of 200.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.748 hours/ns, 4.983 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    | 199.73     | 199.73     | 199.73     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15531    | 0.15531    | 0.15531    |   0.0 |  0.08
Output  | 0.00017816 | 0.00017816 | 0.00017816 |   0.0 |  0.00
Modify  | 0.71211    | 0.71211    | 0.71211    |   0.0 |  0.35
Other   |            | 0.09854    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320598.0 ave      320598 max      320598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320598
Ave neighs/atom = 80.149500
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 = 253.364315428554, Press = -1.18742658569452
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13172.129   -13172.129   -13303.974   -13303.974    255.06355    255.06355     67796.01     67796.01    -1066.004    -1066.004 
   22000   -13171.401   -13171.401   -13303.119   -13303.119    254.81801    254.81801    67819.688    67819.688   -1198.3767   -1198.3767 
Loop time of 202.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.154 hours/ns, 4.947 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    | 201.18     | 201.18     | 201.18     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15744    | 0.15744    | 0.15744    |   0.0 |  0.08
Output  | 0.00017839 | 0.00017839 | 0.00017839 |   0.0 |  0.00
Modify  | 0.71941    | 0.71941    | 0.71941    |   0.0 |  0.36
Other   |            | 0.0994     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320460.0 ave      320460 max      320460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320460
Ave neighs/atom = 80.115000
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 = 253.401253476185, Press = -1.08258554645443
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13171.401   -13171.401   -13303.119   -13303.119    254.81801    254.81801    67819.688    67819.688   -1198.3767   -1198.3767 
   23000   -13169.507   -13169.507   -13299.224   -13299.224    250.94663    250.94663    67787.338    67787.338   -597.00053   -597.00053 
Loop time of 200.815 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.782 hours/ns, 4.980 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    | 199.84     | 199.84     | 199.84     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15591    | 0.15591    | 0.15591    |   0.0 |  0.08
Output  | 0.0002349  | 0.0002349  | 0.0002349  |   0.0 |  0.00
Modify  | 0.71625    | 0.71625    | 0.71625    |   0.0 |  0.36
Other   |            | 0.09888    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      320428.0 ave      320428 max      320428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 320428
Ave neighs/atom = 80.107000
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
67720.1154736539

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0