# 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 6.303511068224907*${_u_distance}
variable latticeconst_converted equal 6.303511068224907*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.30351106822491
Lattice spacing in x,y,z = 6.3035111 6.3035111 6.3035111
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 (63.035111 63.035111 63.035111)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (63.035111 63.035111 63.035111)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_VellaChenStillinger_2017_Sn__MO_316045643888_001
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 250465.295928465    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.295928465/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.295928465/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.295928465/(1*1*${_u_distance})
variable      V0_metal equal 250465.295928465/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 250465.295928465*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 250465.295928465 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_316045643888_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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -25453.359   -25453.359   -25756.462   -25756.462       293.15       293.15     250465.3     250465.3    1292.5922    1292.5922 
    1000   -25118.809   -25118.809   -25449.653   -25449.653    319.97964    319.97964     253253.1     253253.1    236.19426    236.19426 
Loop time of 109.497 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.789 ns/day, 30.416 hours/ns, 9.133 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    | 107.78     | 107.78     | 107.78     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21474    | 0.21474    | 0.21474    |   0.0 |  0.20
Output  | 0.00042345 | 0.00042345 | 0.00042345 |   0.0 |  0.00
Modify  | 1.3369     | 1.3369     | 1.3369     |   0.0 |  1.22
Other   |            | 0.1639     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -25118.809   -25118.809   -25449.653   -25449.653    319.97964    319.97964     253253.1     253253.1    236.19426    236.19426 
    2000   -25152.919   -25152.919   -25446.171   -25446.171    283.62198    283.62198    253285.86    253285.86    57.048051    57.048051 
Loop time of 112.514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.768 ns/day, 31.254 hours/ns, 8.888 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    | 110.8      | 110.8      | 110.8      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2149     | 0.2149     | 0.2149     |   0.0 |  0.19
Output  | 0.00031823 | 0.00031823 | 0.00031823 |   0.0 |  0.00
Modify  | 1.3323     | 1.3323     | 1.3323     |   0.0 |  1.18
Other   |            | 0.1649     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288766.0 ave      288766 max      288766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288766
Ave neighs/atom = 36.095750
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -25152.919   -25152.919   -25446.171   -25446.171    283.62198    283.62198    253285.86    253285.86    57.048051    57.048051 
    3000   -25138.644   -25138.644    -25442.38    -25442.38    293.76261    293.76261    253465.29    253465.29   -21.969847   -21.969847 
Loop time of 115.154 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.750 ns/day, 31.987 hours/ns, 8.684 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    | 113.4      | 113.4      | 113.4      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21742    | 0.21742    | 0.21742    |   0.0 |  0.19
Output  | 0.00026389 | 0.00026389 | 0.00026389 |   0.0 |  0.00
Modify  | 1.3693     | 1.3693     | 1.3693     |   0.0 |  1.19
Other   |            | 0.1674     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288764.0 ave      288764 max      288764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288764
Ave neighs/atom = 36.095500
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -25138.644   -25138.644    -25442.38    -25442.38    293.76261    293.76261    253465.29    253465.29   -21.969847   -21.969847 
    4000   -25145.451   -25145.451   -25443.423   -25443.423    288.18776    288.18776    253365.65    253365.65    101.14036    101.14036 
Loop time of 114.862 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.752 ns/day, 31.906 hours/ns, 8.706 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    | 113.11     | 113.11     | 113.11     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21766    | 0.21766    | 0.21766    |   0.0 |  0.19
Output  | 0.00026286 | 0.00026286 | 0.00026286 |   0.0 |  0.00
Modify  | 1.3696     | 1.3696     | 1.3696     |   0.0 |  1.19
Other   |            | 0.1673     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288244.0 ave      288244 max      288244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288244
Ave neighs/atom = 36.030500
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -25145.451   -25145.451   -25443.423   -25443.423    288.18776    288.18776    253365.65    253365.65    101.14036    101.14036 
    5000   -25143.306   -25143.306   -25441.763   -25441.763    288.65738    288.65738    253400.53    253400.53    19.233066    19.233066 
Loop time of 114.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.752 ns/day, 31.902 hours/ns, 8.707 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    | 113.09     | 113.09     | 113.09     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21726    | 0.21726    | 0.21726    |   0.0 |  0.19
Output  | 0.00022095 | 0.00022095 | 0.00022095 |   0.0 |  0.00
Modify  | 1.3676     | 1.3676     | 1.3676     |   0.0 |  1.19
Other   |            | 0.1673     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288304.0 ave      288304 max      288304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288304
Ave neighs/atom = 36.038000
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 = 296.521592483532, Press = 109.225282278255
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -25143.306   -25143.306   -25441.763   -25441.763    288.65738    288.65738    253400.53    253400.53    19.233066    19.233066 
    6000   -25143.514   -25143.514   -25445.424   -25445.424    291.99564    291.99564    253339.76    253339.76    120.56782    120.56782 
Loop time of 113.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.762 ns/day, 31.500 hours/ns, 8.818 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    | 111.64     | 111.64     | 111.64     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21681    | 0.21681    | 0.21681    |   0.0 |  0.19
Output  | 0.00022198 | 0.00022198 | 0.00022198 |   0.0 |  0.00
Modify  | 1.3754     | 1.3754     | 1.3754     |   0.0 |  1.21
Other   |            | 0.1652     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288436.0 ave      288436 max      288436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288436
Ave neighs/atom = 36.054500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.1641555048, Press = 16.3915815818456
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -25143.514   -25143.514   -25445.424   -25445.424    291.99564    291.99564    253339.76    253339.76    120.56782    120.56782 
    7000   -25140.045   -25140.045   -25443.249   -25443.249     293.2475     293.2475    253500.96    253500.96   -119.22972   -119.22972 
Loop time of 113.155 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.764 ns/day, 31.432 hours/ns, 8.837 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    | 111.4      | 111.4      | 111.4      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21467    | 0.21467    | 0.21467    |   0.0 |  0.19
Output  | 0.00027356 | 0.00027356 | 0.00027356 |   0.0 |  0.00
Modify  | 1.3751     | 1.3751     | 1.3751     |   0.0 |  1.22
Other   |            | 0.1665     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288238.0 ave      288238 max      288238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288238
Ave neighs/atom = 36.029750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.04728240078, Press = 14.2221731777092
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -25140.045   -25140.045   -25443.249   -25443.249     293.2475     293.2475    253500.96    253500.96   -119.22972   -119.22972 
    8000   -25144.561   -25144.561   -25447.733   -25447.733    293.21722    293.21722    253459.22    253459.22   -112.53065   -112.53065 
Loop time of 112.697 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.767 ns/day, 31.305 hours/ns, 8.873 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    | 110.96     | 110.96     | 110.96     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21528    | 0.21528    | 0.21528    |   0.0 |  0.19
Output  | 0.00022503 | 0.00022503 | 0.00022503 |   0.0 |  0.00
Modify  | 1.3597     | 1.3597     | 1.3597     |   0.0 |  1.21
Other   |            | 0.1651     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288252.0 ave      288252 max      288252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288252
Ave neighs/atom = 36.031500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.168117878336, Press = 7.27340590689442
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -25144.561   -25144.561   -25447.733   -25447.733    293.21722    293.21722    253459.22    253459.22   -112.53065   -112.53065 
    9000   -25142.382   -25142.382   -25444.661   -25444.661    292.35302    292.35302    253352.04    253352.04    71.038645    71.038645 
Loop time of 112.569 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.768 ns/day, 31.269 hours/ns, 8.883 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    | 110.82     | 110.82     | 110.82     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21555    | 0.21555    | 0.21555    |   0.0 |  0.19
Output  | 0.00036111 | 0.00036111 | 0.00036111 |   0.0 |  0.00
Modify  | 1.365      | 1.365      | 1.365      |   0.0 |  1.21
Other   |            | 0.1652     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288146.0 ave      288146 max      288146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288146
Ave neighs/atom = 36.018250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.313093266695, Press = 3.56026226202732
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -25142.382   -25142.382   -25444.661   -25444.661    292.35302    292.35302    253352.04    253352.04    71.038645    71.038645 
   10000   -25138.821   -25138.821     -25447.7     -25447.7    298.73628    298.73628    253334.75    253334.75     147.3845     147.3845 
Loop time of 113.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.763 ns/day, 31.467 hours/ns, 8.828 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    | 111.53     | 111.53     | 111.53     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21732    | 0.21732    | 0.21732    |   0.0 |  0.19
Output  | 0.00022256 | 0.00022256 | 0.00022256 |   0.0 |  0.00
Modify  | 1.3678     | 1.3678     | 1.3678     |   0.0 |  1.21
Other   |            | 0.1668     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288498.0 ave      288498 max      288498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288498
Ave neighs/atom = 36.062250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.20505388284, Press = 1.95337522042208
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -25138.821   -25138.821     -25447.7     -25447.7    298.73628    298.73628    253334.75    253334.75     147.3845     147.3845 
   11000   -25142.842   -25142.842   -25443.193   -25443.193    290.48843    290.48843    253227.33    253227.33    308.33919    308.33919 
Loop time of 113.457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.762 ns/day, 31.516 hours/ns, 8.814 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    | 111.7      | 111.7      | 111.7      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21711    | 0.21711    | 0.21711    |   0.0 |  0.19
Output  | 0.00028207 | 0.00028207 | 0.00028207 |   0.0 |  0.00
Modify  | 1.3771     | 1.3771     | 1.3771     |   0.0 |  1.21
Other   |            | 0.1652     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      287944.0 ave      287944 max      287944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287944
Ave neighs/atom = 35.993000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.145820949185, Press = 2.05248332350045
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -25142.842   -25142.842   -25443.193   -25443.193    290.48843    290.48843    253227.33    253227.33    308.33919    308.33919 
   12000   -25145.994   -25145.994   -25449.359   -25449.359    293.40383    293.40383    253197.66    253197.66    290.23694    290.23694 
Loop time of 112.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.769 ns/day, 31.204 hours/ns, 8.902 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    | 110.6      | 110.6      | 110.6      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2141     | 0.2141     | 0.2141     |   0.0 |  0.19
Output  | 0.00022322 | 0.00022322 | 0.00022322 |   0.0 |  0.00
Modify  | 1.3571     | 1.3571     | 1.3571     |   0.0 |  1.21
Other   |            | 0.1653     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288608.0 ave      288608 max      288608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288608
Ave neighs/atom = 36.076000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.207231323936, Press = 2.22403748560334
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -25145.994   -25145.994   -25449.359   -25449.359    293.40383    293.40383    253197.66    253197.66    290.23694    290.23694 
   13000   -25142.953   -25142.953   -25441.128   -25441.128    288.38405    288.38405    253197.35    253197.35    418.58347    418.58347 
Loop time of 112.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.769 ns/day, 31.205 hours/ns, 8.902 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    | 110.6      | 110.6      | 110.6      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21613    | 0.21613    | 0.21613    |   0.0 |  0.19
Output  | 0.00022415 | 0.00022415 | 0.00022415 |   0.0 |  0.00
Modify  | 1.3578     | 1.3578     | 1.3578     |   0.0 |  1.21
Other   |            | 0.1646     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288534.0 ave      288534 max      288534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288534
Ave neighs/atom = 36.066750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.285572613454, Press = 2.66229076791296
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -25142.953   -25142.953   -25441.128   -25441.128    288.38405    288.38405    253197.35    253197.35    418.58347    418.58347 
   14000    -25146.86    -25146.86   -25451.058   -25451.058    294.20915    294.20915    253257.66    253257.66    173.12983    173.12983 
Loop time of 112.765 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.766 ns/day, 31.324 hours/ns, 8.868 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    | 111.01     | 111.01     | 111.01     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21643    | 0.21643    | 0.21643    |   0.0 |  0.19
Output  | 0.00027567 | 0.00027567 | 0.00027567 |   0.0 |  0.00
Modify  | 1.3756     | 1.3756     | 1.3756     |   0.0 |  1.22
Other   |            | 0.1665     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288780.0 ave      288780 max      288780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288780
Ave neighs/atom = 36.097500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.323812331761, Press = 2.37861331612428
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -25146.86    -25146.86   -25451.058   -25451.058    294.20915    294.20915    253257.66    253257.66    173.12983    173.12983 
   15000   -25145.842   -25145.842   -25439.787   -25439.787    284.29252    284.29252    253383.47    253383.47    49.089097    49.089097 
Loop time of 112.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.765 ns/day, 31.382 hours/ns, 8.851 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    | 111.21     | 111.21     | 111.21     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21938    | 0.21938    | 0.21938    |   0.0 |  0.19
Output  | 0.00052927 | 0.00052927 | 0.00052927 |   0.0 |  0.00
Modify  | 1.3754     | 1.3754     | 1.3754     |   0.0 |  1.22
Other   |            | 0.1662     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288342.0 ave      288342 max      288342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288342
Ave neighs/atom = 36.042750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.318448403971, Press = 1.30034956309376
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -25145.842   -25145.842   -25439.787   -25439.787    284.29252    284.29252    253383.47    253383.47    49.089097    49.089097 
   16000   -25145.997   -25145.997   -25447.471   -25447.471    291.57498    291.57498    253502.95    253502.95   -153.44925   -153.44925 
Loop time of 112.231 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.770 ns/day, 31.175 hours/ns, 8.910 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    | 110.49     | 110.49     | 110.49     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21453    | 0.21453    | 0.21453    |   0.0 |  0.19
Output  | 0.00030279 | 0.00030279 | 0.00030279 |   0.0 |  0.00
Modify  | 1.3591     | 1.3591     | 1.3591     |   0.0 |  1.21
Other   |            | 0.1649     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288830.0 ave      288830 max      288830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288830
Ave neighs/atom = 36.103750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219688577826, Press = 0.898669267708801
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -25145.997   -25145.997   -25447.471   -25447.471    291.57498    291.57498    253502.95    253502.95   -153.44925   -153.44925 
   17000   -25151.013   -25151.013   -25446.527   -25446.527    285.81015    285.81015    253479.81    253479.81   -149.57772   -149.57772 
Loop time of 112.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.767 ns/day, 31.303 hours/ns, 8.874 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    | 110.95     | 110.95     | 110.95     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21663    | 0.21663    | 0.21663    |   0.0 |  0.19
Output  | 0.00022253 | 0.00022253 | 0.00022253 |   0.0 |  0.00
Modify  | 1.3638     | 1.3638     | 1.3638     |   0.0 |  1.21
Other   |            | 0.1654     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      287654.0 ave      287654 max      287654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287654
Ave neighs/atom = 35.956750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.160761507891, Press = 0.921854368126357
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -25151.013   -25151.013   -25446.527   -25446.527    285.81015    285.81015    253479.81    253479.81   -149.57772   -149.57772 
   18000   -25144.527   -25144.527   -25444.765   -25444.765    290.37952    290.37952    253530.37    253530.37   -201.81417   -201.81417 
Loop time of 113.085 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.764 ns/day, 31.412 hours/ns, 8.843 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    | 111.32     | 111.32     | 111.32     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21804    | 0.21804    | 0.21804    |   0.0 |  0.19
Output  | 0.00027258 | 0.00027258 | 0.00027258 |   0.0 |  0.00
Modify  | 1.3792     | 1.3792     | 1.3792     |   0.0 |  1.22
Other   |            | 0.1663     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      287864.0 ave      287864 max      287864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287864
Ave neighs/atom = 35.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.135349856765, Press = 0.827696264403813
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -25144.527   -25144.527   -25444.765   -25444.765    290.37952    290.37952    253530.37    253530.37   -201.81417   -201.81417 
   19000   -25144.707   -25144.707   -25442.007   -25442.007    287.53806    287.53806    253681.49    253681.49   -464.47817   -464.47817 
Loop time of 112.828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.766 ns/day, 31.341 hours/ns, 8.863 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    | 111.08     | 111.08     | 111.08     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21455    | 0.21455    | 0.21455    |   0.0 |  0.19
Output  | 0.00028178 | 0.00028178 | 0.00028178 |   0.0 |  0.00
Modify  | 1.3697     | 1.3697     | 1.3697     |   0.0 |  1.21
Other   |            | 0.1652     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      288186.0 ave      288186 max      288186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288186
Ave neighs/atom = 36.023250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.154162235983, Press = 0.575183281525824
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -25144.707   -25144.707   -25442.007   -25442.007    287.53806    287.53806    253681.49    253681.49   -464.47817   -464.47817 
   20000    -25139.12    -25139.12   -25444.668   -25444.668    295.51529    295.51529    253701.69    253701.69   -475.77633   -475.77633 
Loop time of 111.639 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.774 ns/day, 31.011 hours/ns, 8.957 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    | 109.91     | 109.91     | 109.91     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21615    | 0.21615    | 0.21615    |   0.0 |  0.19
Output  | 0.00028074 | 0.00028074 | 0.00028074 |   0.0 |  0.00
Modify  | 1.3505     | 1.3505     | 1.3505     |   0.0 |  1.21
Other   |            | 0.1648     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      287988.0 ave      287988 max      287988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287988
Ave neighs/atom = 35.998500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.166051401833, Press = 0.205721946465369
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -25139.12    -25139.12   -25444.668   -25444.668    295.51529    295.51529    253701.69    253701.69   -475.77633   -475.77633 
   21000    -25151.72    -25151.72   -25447.626   -25447.626    286.18944    286.18944    253563.92    253563.92   -283.67538   -283.67538 
Loop time of 112.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.765 ns/day, 31.361 hours/ns, 8.857 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    | 111.14     | 111.14     | 111.14     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21608    | 0.21608    | 0.21608    |   0.0 |  0.19
Output  | 0.00022271 | 0.00022271 | 0.00022271 |   0.0 |  0.00
Modify  | 1.3741     | 1.3741     | 1.3741     |   0.0 |  1.22
Other   |            | 0.1667     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      287612.0 ave      287612 max      287612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287612
Ave neighs/atom = 35.951500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
253411.89238808

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0