# 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 3.521391808986664*${_u_distance}
variable latticeconst_converted equal 3.521391808986664*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139180898666
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
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 (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9636690176    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9636690176*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9636690176 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43665.964    43665.964    3959.4516    3959.4516 
    1000   -17459.468   -17459.468   -17631.709   -17631.709    333.21198    333.21198    44169.607    44169.607    4394.9031    4394.9031 
Loop time of 97.9394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.205 hours/ns, 10.210 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.692     | 97.692     | 97.692     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043678   | 0.043678   | 0.043678   |   0.0 |  0.04
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.16459    | 0.16459    | 0.16459    |   0.0 |  0.17
Other   |            | 0.03892    |            |       |  0.04

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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17459.468   -17459.468   -17631.709   -17631.709    333.21198    333.21198    44169.607    44169.607    4394.9031    4394.9031 
    2000   -17471.955   -17471.955   -17638.696   -17638.696    322.57165    322.57165    44232.895    44232.895   -1403.5623   -1403.5623 
Loop time of 111.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.978 hours/ns, 8.967 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.26     | 111.26     | 111.26     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068249   | 0.068249   | 0.068249   |   0.0 |  0.06
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.1772     | 0.1772     | 0.1772     |   0.0 |  0.16
Other   |            | 0.01895    |            |       |  0.02

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:      364432.0 ave      364432 max      364432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364432
Ave neighs/atom = 91.108000
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
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17471.955   -17471.955   -17638.696   -17638.696    322.57165    322.57165    44232.895    44232.895   -1403.5623   -1403.5623 
    3000   -17475.455   -17475.455   -17635.607   -17635.607    309.82538    309.82538    44200.262    44200.262     1311.957     1311.957 
Loop time of 114.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.859 hours/ns, 8.719 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.38     | 114.38     | 114.38     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061724   | 0.061724   | 0.061724   |   0.0 |  0.05
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.23465    | 0.23465    | 0.23465    |   0.0 |  0.20
Other   |            | 0.01907    |            |       |  0.02

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:      362678.0 ave      362678 max      362678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362678
Ave neighs/atom = 90.669500
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
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17475.455   -17475.455   -17635.607   -17635.607    309.82538    309.82538    44200.262    44200.262     1311.957     1311.957 
    4000   -17471.327   -17471.327   -17635.047   -17635.047    316.72823    316.72823    44234.789    44234.789   -716.70406   -716.70406 
Loop time of 112.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.292 hours/ns, 8.877 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.42     | 112.42     | 112.42     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038285   | 0.038285   | 0.038285   |   0.0 |  0.03
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.17711    | 0.17711    | 0.17711    |   0.0 |  0.16
Other   |            | 0.0191     |            |       |  0.02

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:      363900.0 ave      363900 max      363900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363900
Ave neighs/atom = 90.975000
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
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17471.327   -17471.327   -17635.047   -17635.047    316.72823    316.72823    44234.789    44234.789   -716.70406   -716.70406 
    5000   -17473.381   -17473.381   -17633.784   -17633.784    310.30983    310.30983    44244.329    44244.329   -1317.8774   -1317.8774 
Loop time of 112.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.217 hours/ns, 8.898 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.11     | 112.11     | 112.11     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058252   | 0.058252   | 0.058252   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.19397    | 0.19397    | 0.19397    |   0.0 |  0.17
Other   |            | 0.01897    |            |       |  0.02

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:      363516.0 ave      363516 max      363516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363516
Ave neighs/atom = 90.879000
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 = 316.347192253921, Press = 648.672220329102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17473.381   -17473.381   -17633.784   -17633.784    310.30983    310.30983    44244.329    44244.329   -1317.8774   -1317.8774 
    6000   -17469.543   -17469.543   -17630.619   -17630.619    311.61144    311.61144    44218.768    44218.768    1128.3637    1128.3637 
Loop time of 114.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.796 hours/ns, 8.736 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.18     | 114.18     | 114.18     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038508   | 0.038508   | 0.038508   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.22461    | 0.22461    | 0.22461    |   0.0 |  0.20
Other   |            | 0.01891    |            |       |  0.02

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:      363288.0 ave      363288 max      363288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363288
Ave neighs/atom = 90.822000
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 = 312.931031014998, Press = 26.8488288400682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17469.543   -17469.543   -17630.619   -17630.619    311.61144    311.61144    44218.768    44218.768    1128.3637    1128.3637 
    7000   -17474.494   -17474.494   -17633.635   -17633.635    307.86889    307.86889    44203.149    44203.149    1541.1664    1541.1664 
Loop time of 113.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.35     | 113.35     | 113.35     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038518   | 0.038518   | 0.038518   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.16595    | 0.16595    | 0.16595    |   0.0 |  0.15
Other   |            | 0.01871    |            |       |  0.02

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:      364438.0 ave      364438 max      364438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364438
Ave neighs/atom = 91.109500
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 = 313.313505723728, Press = 42.9759571610891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17474.494   -17474.494   -17633.635   -17633.635    307.86889    307.86889    44203.149    44203.149    1541.1664    1541.1664 
    8000    -17466.96    -17466.96   -17632.104   -17632.104    319.48273    319.48273    44230.932    44230.932    112.25569    112.25569 
Loop time of 111.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.935 hours/ns, 8.979 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.1      | 111.1      | 111.1      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038454   | 0.038454   | 0.038454   |   0.0 |  0.03
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20408    | 0.20408    | 0.20408    |   0.0 |  0.18
Other   |            | 0.01884    |            |       |  0.02

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:      363462.0 ave      363462 max      363462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363462
Ave neighs/atom = 90.865500
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 = 313.187359022287, Press = 5.90468472368257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -17466.96    -17466.96   -17632.104   -17632.104    319.48273    319.48273    44230.932    44230.932    112.25569    112.25569 
    9000   -17470.237   -17470.237   -17633.323   -17633.323     315.5006     315.5006    44279.139    44279.139   -3584.7885   -3584.7885 
Loop time of 104.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.824 ns/day, 29.117 hours/ns, 9.540 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.57     | 104.57     | 104.57     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038619   | 0.038619   | 0.038619   |   0.0 |  0.04
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.19637    | 0.19637    | 0.19637    |   0.0 |  0.19
Other   |            | 0.01893    |            |       |  0.02

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:      363636.0 ave      363636 max      363636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363636
Ave neighs/atom = 90.909000
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 = 313.463450913698, Press = 27.6222857361144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17470.237   -17470.237   -17633.323   -17633.323     315.5006     315.5006    44279.139    44279.139   -3584.7885   -3584.7885 
   10000   -17474.762   -17474.762   -17635.376   -17635.376     310.7176     310.7176    44178.067    44178.067    3046.1263    3046.1263 
Loop time of 103.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.33     | 103.33     | 103.33     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038994   | 0.038994   | 0.038994   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18807    | 0.18807    | 0.18807    |   0.0 |  0.18
Other   |            | 0.01892    |            |       |  0.02

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:      363242.0 ave      363242 max      363242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363242
Ave neighs/atom = 90.810500
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 = 313.36723038009, Press = 0.353007509680948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17474.762   -17474.762   -17635.376   -17635.376     310.7176     310.7176    44178.067    44178.067    3046.1263    3046.1263 
   11000   -17475.795   -17475.795   -17634.484   -17634.484    306.99463    306.99463    44229.364    44229.364   -482.09224   -482.09224 
Loop time of 99.2317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.564 hours/ns, 10.077 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.011     | 99.011     | 99.011     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038735   | 0.038735   | 0.038735   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16281    | 0.16281    | 0.16281    |   0.0 |  0.16
Other   |            | 0.0188     |            |       |  0.02

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:      364456.0 ave      364456 max      364456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364456
Ave neighs/atom = 91.114000
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 = 313.088177905337, Press = 4.32308170757794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17475.795   -17475.795   -17634.484   -17634.484    306.99463    306.99463    44229.364    44229.364   -482.09224   -482.09224 
   12000   -17472.923   -17472.923   -17634.713   -17634.713    312.99281    312.99281    44237.491    44237.491   -918.06095   -918.06095 
Loop time of 106.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.681 hours/ns, 9.359 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058792   | 0.058792   | 0.058792   |   0.0 |  0.06
Output  | 7.06e-05   | 7.06e-05   | 7.06e-05   |   0.0 |  0.00
Modify  | 0.18343    | 0.18343    | 0.18343    |   0.0 |  0.17
Other   |            | 0.01878    |            |       |  0.02

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:      363774.0 ave      363774 max      363774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363774
Ave neighs/atom = 90.943500
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 = 313.082547601263, Press = 8.85737382187096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17472.923   -17472.923   -17634.713   -17634.713    312.99281    312.99281    44237.491    44237.491   -918.06095   -918.06095 
   13000   -17468.939   -17468.939   -17633.024   -17633.024    317.43294    317.43294     44242.52     44242.52   -850.54842   -850.54842 
Loop time of 146.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.708 hours/ns, 6.824 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.21     | 146.21     | 146.21     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099102   | 0.099102   | 0.099102   |   0.0 |  0.07
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.20577    | 0.20577    | 0.20577    |   0.0 |  0.14
Other   |            | 0.03403    |            |       |  0.02

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:      363830.0 ave      363830 max      363830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363830
Ave neighs/atom = 90.957500
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 = 313.391590705224, Press = 3.05380821390133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17468.939   -17468.939   -17633.024   -17633.024    317.43294    317.43294     44242.52     44242.52   -850.54842   -850.54842 
   14000   -17475.274   -17475.274   -17634.426   -17634.426    307.88901    307.88901    44199.532    44199.532    1652.1546    1652.1546 
Loop time of 143.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.733 hours/ns, 6.991 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.68     | 142.68     | 142.68     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042869   | 0.042869   | 0.042869   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.28117    | 0.28117    | 0.28117    |   0.0 |  0.20
Other   |            | 0.03859    |            |       |  0.03

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:      363706.0 ave      363706 max      363706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363706
Ave neighs/atom = 90.926500
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 = 313.365474293384, Press = 13.9461627552747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17475.274   -17475.274   -17634.426   -17634.426    307.88901    307.88901    44199.532    44199.532    1652.1546    1652.1546 
   15000   -17470.304   -17470.304   -17633.634   -17633.634    315.97199    315.97199    44227.081    44227.081      24.3677      24.3677 
Loop time of 185.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.647 hours/ns, 5.378 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.58     | 185.58     | 185.58     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040993   | 0.040993   | 0.040993   |   0.0 |  0.02
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.28793    | 0.28793    | 0.28793    |   0.0 |  0.15
Other   |            | 0.01854    |            |       |  0.01

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:      364052.0 ave      364052 max      364052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364052
Ave neighs/atom = 91.013000
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 = 313.349559640104, Press = -1.77915254291241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17470.304   -17470.304   -17633.634   -17633.634    315.97199    315.97199    44227.081    44227.081      24.3677      24.3677 
   16000   -17471.807   -17471.807   -17632.991   -17632.991    311.82082    311.82082    44245.447    44245.447   -1174.5953   -1174.5953 
Loop time of 185.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.465 ns/day, 51.626 hours/ns, 5.381 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.5      | 185.5      | 185.5      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077755   | 0.077755   | 0.077755   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.24481    | 0.24481    | 0.24481    |   0.0 |  0.13
Other   |            | 0.03354    |            |       |  0.02

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:      363526.0 ave      363526 max      363526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363526
Ave neighs/atom = 90.881500
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 = 313.223205619745, Press = 4.04723046428599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17471.807   -17471.807   -17632.991   -17632.991    311.82082    311.82082    44245.447    44245.447   -1174.5953   -1174.5953 
   17000   -17469.825   -17469.825    -17632.17    -17632.17      314.068      314.068    44195.349    44195.349    2377.7105    2377.7105 
Loop time of 186.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.729 hours/ns, 5.370 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.83     | 185.83     | 185.83     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073983   | 0.073983   | 0.073983   |   0.0 |  0.04
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.28474    | 0.28474    | 0.28474    |   0.0 |  0.15
Other   |            | 0.03899    |            |       |  0.02

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:      363292.0 ave      363292 max      363292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363292
Ave neighs/atom = 90.823000
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 = 313.063982450029, Press = 4.68528514574094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17469.825   -17469.825    -17632.17    -17632.17      314.068      314.068    44195.349    44195.349    2377.7105    2377.7105 
   18000   -17473.079   -17473.079   -17633.912   -17633.912     311.1418     311.1418    44234.968    44234.968   -658.26858   -658.26858 
Loop time of 190.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.819 hours/ns, 5.259 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.7      | 189.7      | 189.7      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080014   | 0.080014   | 0.080014   |   0.0 |  0.04
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.32854    | 0.32854    | 0.32854    |   0.0 |  0.17
Other   |            | 0.03915    |            |       |  0.02

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:      364344.0 ave      364344 max      364344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364344
Ave neighs/atom = 91.086000
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 = 313.049556992953, Press = -0.790541848545216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17473.079   -17473.079   -17633.912   -17633.912     311.1418     311.1418    44234.968    44234.968   -658.26858   -658.26858 
   19000   -17473.004   -17473.004   -17632.418   -17632.418    308.39654    308.39654    44264.548    44264.548   -2479.8426   -2479.8426 
Loop time of 181.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.410 hours/ns, 5.510 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.04     | 181.04     | 181.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089286   | 0.089286   | 0.089286   |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.32484    | 0.32484    | 0.32484    |   0.0 |  0.18
Other   |            | 0.01933    |            |       |  0.01

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:      363514.0 ave      363514 max      363514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363514
Ave neighs/atom = 90.878500
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 = 313.12960038339, Press = 2.81071484373043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17473.004   -17473.004   -17632.418   -17632.418    308.39654    308.39654    44264.548    44264.548   -2479.8426   -2479.8426 
   20000    -17477.49    -17477.49   -17635.937   -17635.937    306.52741    306.52741    44173.481    44173.481    3138.9416    3138.9416 
Loop time of 177.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.487 ns/day, 49.259 hours/ns, 5.639 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.94     | 176.94     | 176.94     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099224   | 0.099224   | 0.099224   |   0.0 |  0.06
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.25236    | 0.25236    | 0.25236    |   0.0 |  0.14
Other   |            | 0.03882    |            |       |  0.02

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:      363604.0 ave      363604 max      363604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363604
Ave neighs/atom = 90.901000
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 = 313.025650503717, Press = 2.25005448725258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17477.49    -17477.49   -17635.937   -17635.937    306.52741    306.52741    44173.481    44173.481    3138.9416    3138.9416 
   21000   -17474.269   -17474.269   -17635.727   -17635.727    312.35105    312.35105    44217.439    44217.439    159.04776    159.04776 
Loop time of 179.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.982 hours/ns, 5.558 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.61     | 179.61     | 179.61     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038436   | 0.038436   | 0.038436   |   0.0 |  0.02
Output  | 6.72e-05   | 6.72e-05   | 6.72e-05   |   0.0 |  0.00
Modify  | 0.25345    | 0.25345    | 0.25345    |   0.0 |  0.14
Other   |            | 0.03868    |            |       |  0.02

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:      363984.0 ave      363984 max      363984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363984
Ave neighs/atom = 90.996000
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 = 313.13188203441, Press = 2.07462612557874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17474.269   -17474.269   -17635.727   -17635.727    312.35105    312.35105    44217.439    44217.439    159.04776    159.04776 
   22000   -17472.327   -17472.327   -17634.747   -17634.747    314.21426    314.21426    44274.244    44274.244   -3484.7267   -3484.7267 
Loop time of 166.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.519 ns/day, 46.260 hours/ns, 6.005 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.13     | 166.13     | 166.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078024   | 0.078024   | 0.078024   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.28674    | 0.28674    | 0.28674    |   0.0 |  0.17
Other   |            | 0.03877    |            |       |  0.02

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:      363404.0 ave      363404 max      363404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363404
Ave neighs/atom = 90.851000
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 = 313.212303532171, Press = 1.72053640755924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17472.327   -17472.327   -17634.747   -17634.747    314.21426    314.21426    44274.244    44274.244   -3484.7267   -3484.7267 
   23000   -17470.163   -17470.163   -17633.958   -17633.958    316.87328    316.87328    44210.756    44210.756    1151.9155    1151.9155 
Loop time of 147.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.014 hours/ns, 6.773 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.31     | 147.31     | 147.31     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067831   | 0.067831   | 0.067831   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.25038    | 0.25038    | 0.25038    |   0.0 |  0.17
Other   |            | 0.01865    |            |       |  0.01

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:      362142.0 ave      362142 max      362142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362142
Ave neighs/atom = 90.535500
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 = 313.255158338389, Press = 6.932998170616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17470.163   -17470.163   -17633.958   -17633.958    316.87328    316.87328    44210.756    44210.756    1151.9155    1151.9155 
   24000   -17476.494   -17476.494   -17637.167   -17637.167    310.83425    310.83425    44219.544    44219.544   -189.15168   -189.15168 
Loop time of 156.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.551 ns/day, 43.592 hours/ns, 6.372 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.58     | 156.58     | 156.58     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058488   | 0.058488   | 0.058488   |   0.0 |  0.04
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27558    | 0.27558    | 0.27558    |   0.0 |  0.18
Other   |            | 0.01905    |            |       |  0.01

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:      363638.0 ave      363638 max      363638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363638
Ave neighs/atom = 90.909500
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
44223.8737029465

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0