# 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 3.61472986638546*${_u_distance}
variable latticeconst_converted equal 3.61472986638546*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472986638546
Lattice spacing in x,y,z = 3.6147299 3.6147299 3.6147299
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 (36.147299 36.147299 36.147299)
  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 (36.147299 36.147299 36.147299)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_NN_Johnson_1988_Cu__MO_887933271505_003
WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161)
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47231.0436657989    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47231.0436657989*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47231.0436657989 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_887933271505_003#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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47231.044    47231.044    3660.6641    3660.6641 
    1000   -13934.503   -13934.503   -14098.194   -14098.194    316.67278    316.67278    47883.248    47883.248    1114.3468    1114.3468 
Loop time of 30.8365 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.802 ns/day, 8.566 hours/ns, 32.429 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.742     | 29.742     | 29.742     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19072    | 0.19072    | 0.19072    |   0.0 |  0.62
Output  | 0.00026707 | 0.00026707 | 0.00026707 |   0.0 |  0.00
Modify  | 0.80254    | 0.80254    | 0.80254    |   0.0 |  2.60
Other   |            | 0.1009     |            |       |  0.33

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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13934.503   -13934.503   -14098.194   -14098.194    316.67278    316.67278    47883.248    47883.248    1114.3468    1114.3468 
    2000   -13949.552   -13949.552    -14106.29    -14106.29    303.21869    303.21869    47866.816    47866.816    94.074461    94.074461 
Loop time of 29.9567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.884 ns/day, 8.321 hours/ns, 33.381 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.944     | 28.944     | 28.944     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16428    | 0.16428    | 0.16428    |   0.0 |  0.55
Output  | 0.00022168 | 0.00022168 | 0.00022168 |   0.0 |  0.00
Modify  | 0.7542     | 0.7542     | 0.7542     |   0.0 |  2.52
Other   |            | 0.09358    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5205.00 ave        5205 max        5205 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:      220180.0 ave      220180 max      220180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220180
Ave neighs/atom = 55.045000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13949.552   -13949.552    -14106.29    -14106.29    303.21869    303.21869    47866.816    47866.816    94.074461    94.074461 
    3000   -13933.715   -13933.715   -14097.881   -14097.881    317.59041    317.59041    47935.893    47935.893   -901.35392   -901.35392 
Loop time of 31.2862 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.762 ns/day, 8.691 hours/ns, 31.963 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.22      | 30.22      | 30.22      |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1687     | 0.1687     | 0.1687     |   0.0 |  0.54
Output  | 0.00022327 | 0.00022327 | 0.00022327 |   0.0 |  0.00
Modify  | 0.79875    | 0.79875    | 0.79875    |   0.0 |  2.55
Other   |            | 0.09847    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5255.00 ave        5255 max        5255 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:      219498.0 ave      219498 max      219498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219498
Ave neighs/atom = 54.874500
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13933.715   -13933.715   -14097.881   -14097.881    317.59041    317.59041    47935.893    47935.893   -901.35392   -901.35392 
    4000   -13940.069   -13940.069   -14099.443   -14099.443    308.31883    308.31883    47905.821    47905.821   -374.59395   -374.59395 
Loop time of 30.8917 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.797 ns/day, 8.581 hours/ns, 32.371 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.834     | 29.834     | 29.834     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16865    | 0.16865    | 0.16865    |   0.0 |  0.55
Output  | 0.00022057 | 0.00022057 | 0.00022057 |   0.0 |  0.00
Modify  | 0.79059    | 0.79059    | 0.79059    |   0.0 |  2.56
Other   |            | 0.09797    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5217.00 ave        5217 max        5217 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:      219446.0 ave      219446 max      219446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219446
Ave neighs/atom = 54.861500
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13940.069   -13940.069   -14099.443   -14099.443    308.31883    308.31883    47905.821    47905.821   -374.59395   -374.59395 
    5000   -13938.704   -13938.704   -14100.606   -14100.606    313.21033    313.21033    47899.124    47899.124   -196.86325   -196.86325 
Loop time of 31.2996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.760 ns/day, 8.694 hours/ns, 31.949 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.221     | 30.221     | 30.221     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17255    | 0.17255    | 0.17255    |   0.0 |  0.55
Output  | 0.0001975  | 0.0001975  | 0.0001975  |   0.0 |  0.00
Modify  | 0.80785    | 0.80785    | 0.80785    |   0.0 |  2.58
Other   |            | 0.09798    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5196.00 ave        5196 max        5196 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:      219062.0 ave      219062 max      219062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219062
Ave neighs/atom = 54.765500
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 = 309.831059282121, Press = -240.917548010173
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13938.704   -13938.704   -14100.606   -14100.606    313.21033    313.21033    47899.124    47899.124   -196.86325   -196.86325 
    6000   -13935.402   -13935.402   -14098.709   -14098.709    315.92813    315.92813    47877.126    47877.126    698.61401    698.61401 
Loop time of 30.4655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.463 hours/ns, 32.824 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.416     | 29.416     | 29.416     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16492    | 0.16492    | 0.16492    |   0.0 |  0.54
Output  | 0.00019943 | 0.00019943 | 0.00019943 |   0.0 |  0.00
Modify  | 0.78803    | 0.78803    | 0.78803    |   0.0 |  2.59
Other   |            | 0.09678    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5246.00 ave        5246 max        5246 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:      219338.0 ave      219338 max      219338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219338
Ave neighs/atom = 54.834500
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 = 313.347762800943, Press = -43.9800763612417
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13935.402   -13935.402   -14098.709   -14098.709    315.92813    315.92813    47877.126    47877.126    698.61401    698.61401 
    7000   -13939.416   -13939.416   -14100.092   -14100.092    310.83873    310.83873    47812.802    47812.802    2269.7329    2269.7329 
Loop time of 30.5984 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.824 ns/day, 8.500 hours/ns, 32.681 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.553     | 29.553     | 29.553     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16396    | 0.16396    | 0.16396    |   0.0 |  0.54
Output  | 0.00019361 | 0.00019361 | 0.00019361 |   0.0 |  0.00
Modify  | 0.78507    | 0.78507    | 0.78507    |   0.0 |  2.57
Other   |            | 0.09615    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5239.00 ave        5239 max        5239 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:      219228.0 ave      219228 max      219228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219228
Ave neighs/atom = 54.807000
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 = 313.042710904795, Press = -4.9237082360176
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13939.416   -13939.416   -14100.092   -14100.092    310.83873    310.83873    47812.802    47812.802    2269.7329    2269.7329 
    8000   -13938.045   -13938.045   -14101.912   -14101.912    317.01194    317.01194    47813.908    47813.908    2213.1316    2213.1316 
Loop time of 31.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.883 hours/ns, 31.271 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.869     | 30.869     | 30.869     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17526    | 0.17526    | 0.17526    |   0.0 |  0.55
Output  | 0.00024158 | 0.00024158 | 0.00024158 |   0.0 |  0.00
Modify  | 0.83601    | 0.83601    | 0.83601    |   0.0 |  2.61
Other   |            | 0.09886    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5282.00 ave        5282 max        5282 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:      219380.0 ave      219380 max      219380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219380
Ave neighs/atom = 54.845000
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 = 313.203829476377, Press = 5.60161883952393
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13938.045   -13938.045   -14101.912   -14101.912    317.01194    317.01194    47813.908    47813.908    2213.1316    2213.1316 
    9000   -13939.776   -13939.776   -14099.857   -14099.857    309.68848    309.68848    47860.342    47860.342    911.28279    911.28279 
Loop time of 31.6213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.732 ns/day, 8.784 hours/ns, 31.624 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.525     | 30.525     | 30.525     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17538    | 0.17538    | 0.17538    |   0.0 |  0.55
Output  | 0.00024134 | 0.00024134 | 0.00024134 |   0.0 |  0.00
Modify  | 0.82418    | 0.82418    | 0.82418    |   0.0 |  2.61
Other   |            | 0.09631    |            |       |  0.30

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5217.00 ave        5217 max        5217 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:      219584.0 ave      219584 max      219584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219584
Ave neighs/atom = 54.896000
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 = 313.181212473801, Press = 6.90090021366341
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13939.776   -13939.776   -14099.857   -14099.857    309.68848    309.68848    47860.342    47860.342    911.28279    911.28279 
   10000   -13935.054   -13935.054   -14099.259   -14099.259    317.66633    317.66633      47913.8      47913.8   -435.47115   -435.47115 
Loop time of 30.8601 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.800 ns/day, 8.572 hours/ns, 32.404 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.816     | 29.816     | 29.816     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1631     | 0.1631     | 0.1631     |   0.0 |  0.53
Output  | 0.00018445 | 0.00018445 | 0.00018445 |   0.0 |  0.00
Modify  | 0.78481    | 0.78481    | 0.78481    |   0.0 |  2.54
Other   |            | 0.09566    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5152.00 ave        5152 max        5152 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:      219646.0 ave      219646 max      219646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219646
Ave neighs/atom = 54.911500
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 = 313.264881644097, Press = 4.83150976678634
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.230 | 4.230 | 4.230 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13935.054   -13935.054   -14099.259   -14099.259    317.66633    317.66633      47913.8      47913.8   -435.47115   -435.47115 
   11000   -13935.418   -13935.418    -14094.61    -14094.61     307.9687     307.9687    47918.604    47918.604   -502.77407   -502.77407 
Loop time of 30.7774 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.807 ns/day, 8.549 hours/ns, 32.491 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.734     | 29.734     | 29.734     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16052    | 0.16052    | 0.16052    |   0.0 |  0.52
Output  | 0.00022287 | 0.00022287 | 0.00022287 |   0.0 |  0.00
Modify  | 0.78562    | 0.78562    | 0.78562    |   0.0 |  2.55
Other   |            | 0.09726    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5110.00 ave        5110 max        5110 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:      219584.0 ave      219584 max      219584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219584
Ave neighs/atom = 54.896000
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 = 313.549239168655, Press = -2.12244612115953
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13935.418   -13935.418    -14094.61    -14094.61     307.9687     307.9687    47918.604    47918.604   -502.77407   -502.77407 
   12000   -13935.411   -13935.411     -14100.7     -14100.7    319.76335    319.76335    47931.073    47931.073   -1069.1003   -1069.1003 
Loop time of 31.9527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.704 ns/day, 8.876 hours/ns, 31.296 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.83      | 30.83      | 30.83      |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17945    | 0.17945    | 0.17945    |   0.0 |  0.56
Output  | 0.00021081 | 0.00021081 | 0.00021081 |   0.0 |  0.00
Modify  | 0.84404    | 0.84404    | 0.84404    |   0.0 |  2.64
Other   |            | 0.09938    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5245.00 ave        5245 max        5245 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:      218904.0 ave      218904 max      218904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218904
Ave neighs/atom = 54.726000
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 = 313.476076569306, Press = -4.43363378872321
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13935.411   -13935.411     -14100.7     -14100.7    319.76335    319.76335    47931.073    47931.073   -1069.1003   -1069.1003 
   13000   -13937.007   -13937.007   -14098.499   -14098.499    312.41803    312.41803    47888.131    47888.131    267.22492    267.22492 
Loop time of 30.8485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.801 ns/day, 8.569 hours/ns, 32.416 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.791     | 29.791     | 29.791     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16556    | 0.16556    | 0.16556    |   0.0 |  0.54
Output  | 0.00018368 | 0.00018368 | 0.00018368 |   0.0 |  0.00
Modify  | 0.79687    | 0.79687    | 0.79687    |   0.0 |  2.58
Other   |            | 0.09508    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5151.00 ave        5151 max        5151 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:      219064.0 ave      219064 max      219064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219064
Ave neighs/atom = 54.766000
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 = 313.412026072508, Press = -10.3384856679227
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13937.007   -13937.007   -14098.499   -14098.499    312.41803    312.41803    47888.131    47888.131    267.22492    267.22492 
   14000   -13940.171   -13940.171   -14102.447   -14102.447    313.93429    313.93429     47851.82     47851.82    1040.6839    1040.6839 
Loop time of 30.4739 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.815 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.453     | 29.453     | 29.453     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15829    | 0.15829    | 0.15829    |   0.0 |  0.52
Output  | 0.0002917  | 0.0002917  | 0.0002917  |   0.0 |  0.00
Modify  | 0.76747    | 0.76747    | 0.76747    |   0.0 |  2.52
Other   |            | 0.09527    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5234.00 ave        5234 max        5234 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:      219098.0 ave      219098 max      219098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219098
Ave neighs/atom = 54.774500
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 = 313.309976537386, Press = -5.82926410048465
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13940.171   -13940.171   -14102.447   -14102.447    313.93429    313.93429     47851.82     47851.82    1040.6839    1040.6839 
   15000    -13945.97    -13945.97   -14105.456   -14105.456    308.53794    308.53794    47817.716    47817.716    1660.3725    1660.3725 
Loop time of 31.0274 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.619 hours/ns, 32.230 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.974     | 29.974     | 29.974     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16466    | 0.16466    | 0.16466    |   0.0 |  0.53
Output  | 0.0001968  | 0.0001968  | 0.0001968  |   0.0 |  0.00
Modify  | 0.79124    | 0.79124    | 0.79124    |   0.0 |  2.55
Other   |            | 0.09762    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5256.00 ave        5256 max        5256 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:      219400.0 ave      219400 max      219400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219400
Ave neighs/atom = 54.850000
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 = 313.20797092413, Press = -1.96425490570595
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13945.97    -13945.97   -14105.456   -14105.456    308.53794    308.53794    47817.716    47817.716    1660.3725    1660.3725 
   16000   -13937.387   -13937.387   -14101.534   -14101.534    317.55403    317.55403    47887.006    47887.006    16.373325    16.373325 
Loop time of 30.3345 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.848 ns/day, 8.426 hours/ns, 32.966 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.316     | 29.316     | 29.316     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15858    | 0.15858    | 0.15858    |   0.0 |  0.52
Output  | 0.00018266 | 0.00018266 | 0.00018266 |   0.0 |  0.00
Modify  | 0.76239    | 0.76239    | 0.76239    |   0.0 |  2.51
Other   |            | 0.09728    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5346.00 ave        5346 max        5346 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:      219462.0 ave      219462 max      219462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219462
Ave neighs/atom = 54.865500
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 = 313.276808557989, Press = 0.423545054018942
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13937.387   -13937.387   -14101.534   -14101.534    317.55403    317.55403    47887.006    47887.006    16.373325    16.373325 
   17000   -13934.987   -13934.987   -14097.624   -14097.624    314.63164    314.63164    47895.828    47895.828    31.269875    31.269875 
Loop time of 30.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.867 ns/day, 8.371 hours/ns, 33.183 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.119     | 29.119     | 29.119     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15671    | 0.15671    | 0.15671    |   0.0 |  0.52
Output  | 0.00019153 | 0.00019153 | 0.00019153 |   0.0 |  0.00
Modify  | 0.76296    | 0.76296    | 0.76296    |   0.0 |  2.53
Other   |            | 0.09714    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5271.00 ave        5271 max        5271 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:      219408.0 ave      219408 max      219408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219408
Ave neighs/atom = 54.852000
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 = 313.111114268147, Press = -0.477027957546607
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13934.987   -13934.987   -14097.624   -14097.624    314.63164    314.63164    47895.828    47895.828    31.269875    31.269875 
   18000   -13944.031   -13944.031   -14102.544   -14102.544    306.65435    306.65435    47877.414    47877.414    42.780306    42.780306 
Loop time of 31.4226 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.750 ns/day, 8.729 hours/ns, 31.824 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.344     | 30.344     | 30.344     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16684    | 0.16684    | 0.16684    |   0.0 |  0.53
Output  | 0.00022736 | 0.00022736 | 0.00022736 |   0.0 |  0.00
Modify  | 0.81259    | 0.81259    | 0.81259    |   0.0 |  2.59
Other   |            | 0.09938    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5234.00 ave        5234 max        5234 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:      219258.0 ave      219258 max      219258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219258
Ave neighs/atom = 54.814500
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47893.0252357406

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0