# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  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 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_000
pair_coeff * * Pb
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7998.1292   -7998.1292        -8160        -8160       313.15       313.15    121268.81    121268.81    1425.7349    1425.7349 
    1000   -7810.8199   -7810.8199    -7982.425    -7982.425    331.98175    331.98175    124574.13    124574.13    284.04567    284.04567 
Loop time of 58.9577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.465 ns/day, 16.377 hours/ns, 16.961 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.735     | 58.735     | 58.735     |   0.0 | 99.62
Neigh   | 0.029237   | 0.029237   | 0.029237   |   0.0 |  0.05
Comm    | 0.034808   | 0.034808   | 0.034808   |   0.0 |  0.06
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.14281    | 0.14281    | 0.14281    |   0.0 |  0.24
Other   |            | 0.0163     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5835.00 ave        5835 max        5835 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:      283770.0 ave      283770 max      283770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283770
Ave neighs/atom = 70.942500
Neighbor list builds = 3
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7810.8199   -7810.8199    -7982.425    -7982.425    331.98175    331.98175    124574.13    124574.13    284.04567    284.04567 
    2000   -7825.5097   -7825.5097   -7986.9647   -7986.9647    312.34556    312.34556    124655.27    124655.27   -253.88873   -253.88873 
Loop time of 56.0689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.541 ns/day, 15.575 hours/ns, 17.835 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.849     | 55.849     | 55.849     |   0.0 | 99.61
Neigh   | 0.028896   | 0.028896   | 0.028896   |   0.0 |  0.05
Comm    | 0.034038   | 0.034038   | 0.034038   |   0.0 |  0.06
Output  | 4e-05      | 4e-05      | 4e-05      |   0.0 |  0.00
Modify  | 0.1407     | 0.1407     | 0.1407     |   0.0 |  0.25
Other   |            | 0.01596    |            |       |  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:      281382.0 ave      281382 max      281382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281382
Ave neighs/atom = 70.345500
Neighbor list builds = 3
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7825.5097   -7825.5097   -7986.9647   -7986.9647    312.34556    312.34556    124655.27    124655.27   -253.88873   -253.88873 
    3000   -7820.9589   -7820.9589   -7983.2474   -7983.2474    313.95802    313.95802    124679.62    124679.62   -46.804218   -46.804218 
Loop time of 55.0581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.294 hours/ns, 18.163 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.839     | 54.839     | 54.839     |   0.0 | 99.60
Neigh   | 0.030344   | 0.030344   | 0.030344   |   0.0 |  0.06
Comm    | 0.033678   | 0.033678   | 0.033678   |   0.0 |  0.06
Output  | 3.98e-05   | 3.98e-05   | 3.98e-05   |   0.0 |  0.00
Modify  | 0.13868    | 0.13868    | 0.13868    |   0.0 |  0.25
Other   |            | 0.01586    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5836.00 ave        5836 max        5836 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:      281308.0 ave      281308 max      281308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281308
Ave neighs/atom = 70.327000
Neighbor list builds = 3
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7820.9589   -7820.9589   -7983.2474   -7983.2474    313.95802    313.95802    124679.62    124679.62   -46.804218   -46.804218 
    4000     -7827.53     -7827.53   -7986.7672   -7986.7672    308.05505    308.05505    124578.87    124578.87    92.801496    92.801496 
Loop time of 57.2103 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.892 hours/ns, 17.479 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.986     | 56.986     | 56.986     |   0.0 | 99.61
Neigh   | 0.030728   | 0.030728   | 0.030728   |   0.0 |  0.05
Comm    | 0.034678   | 0.034678   | 0.034678   |   0.0 |  0.06
Output  | 4.02e-05   | 4.02e-05   | 4.02e-05   |   0.0 |  0.00
Modify  | 0.14237    | 0.14237    | 0.14237    |   0.0 |  0.25
Other   |            | 0.01619    |            |       |  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:      281244.0 ave      281244 max      281244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281244
Ave neighs/atom = 70.311000
Neighbor list builds = 3
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -7827.53     -7827.53   -7986.7672   -7986.7672    308.05505    308.05505    124578.87    124578.87    92.801496    92.801496 
    5000   -7820.5865   -7820.5865   -7986.9578   -7986.9578    321.85657    321.85657     124525.2     124525.2    328.51407    328.51407 
Loop time of 101.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.848 ns/day, 28.312 hours/ns, 9.811 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.5      | 101.5      | 101.5      |   0.0 | 99.58
Neigh   | 0.033183   | 0.033183   | 0.033183   |   0.0 |  0.03
Comm    | 0.078338   | 0.078338   | 0.078338   |   0.0 |  0.08
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26641    | 0.26641    | 0.26641    |   0.0 |  0.26
Other   |            | 0.04597    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      279904.0 ave      279904 max      279904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279904
Ave neighs/atom = 69.976000
Neighbor list builds = 3
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 = 320.132397407943, Press = 135.936794916265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7820.5865   -7820.5865   -7986.9578   -7986.9578    321.85657    321.85657     124525.2     124525.2    328.51407    328.51407 
    6000   -7831.3694   -7831.3694   -7993.5584   -7993.5584    313.76556    313.76556    124500.58    124500.58   -50.837061   -50.837061 
Loop time of 135.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.749 hours/ns, 7.359 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.48     | 135.48     | 135.48     |   0.0 | 99.69
Neigh   | 0.052482   | 0.052482   | 0.052482   |   0.0 |  0.04
Comm    | 0.079505   | 0.079505   | 0.079505   |   0.0 |  0.06
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.26493    | 0.26493    | 0.26493    |   0.0 |  0.19
Other   |            | 0.01844    |            |       |  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:      281234.0 ave      281234 max      281234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281234
Ave neighs/atom = 70.308500
Neighbor list builds = 3
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 = 313.849902634571, Press = 9.39009798159172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7831.3694   -7831.3694   -7993.5584   -7993.5584    313.76556    313.76556    124500.58    124500.58   -50.837061   -50.837061 
    7000   -7829.6005   -7829.6005   -7990.8683   -7990.8683    311.98337    311.98337    124573.52    124573.52   -192.29316   -192.29316 
Loop time of 139.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.843 hours/ns, 7.151 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.27     | 139.27     | 139.27     |   0.0 | 99.60
Neigh   | 0.10117    | 0.10117    | 0.10117    |   0.0 |  0.07
Comm    | 0.058577   | 0.058577   | 0.058577   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.36301    | 0.36301    | 0.36301    |   0.0 |  0.26
Other   |            | 0.03946    |            |       |  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:      280674.0 ave      280674 max      280674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280674
Ave neighs/atom = 70.168500
Neighbor list builds = 4
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 = 313.317146141618, Press = 4.21506570172259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7829.6005   -7829.6005   -7990.8683   -7990.8683    311.98337    311.98337    124573.52    124573.52   -192.29316   -192.29316 
    8000   -7828.6996   -7828.6996   -7992.4525   -7992.4525     316.7911     316.7911    124538.61    124538.61      -148.07      -148.07 
Loop time of 135.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.592 hours/ns, 7.389 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.74     | 134.74     | 134.74     |   0.0 | 99.56
Neigh   | 0.071849   | 0.071849   | 0.071849   |   0.0 |  0.05
Comm    | 0.078653   | 0.078653   | 0.078653   |   0.0 |  0.06
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.42188    | 0.42188    | 0.42188    |   0.0 |  0.31
Other   |            | 0.01798    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5838.00 ave        5838 max        5838 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:      281222.0 ave      281222 max      281222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281222
Ave neighs/atom = 70.305500
Neighbor list builds = 3
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 = 313.333464127702, Press = 8.95924874092045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7828.6996   -7828.6996   -7992.4525   -7992.4525     316.7911     316.7911    124538.61    124538.61      -148.07      -148.07 
    9000   -7832.1383   -7832.1383   -7995.2945   -7995.2945    315.63683    315.63683    124608.66    124608.66   -548.05887   -548.05887 
Loop time of 138.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.611 hours/ns, 7.194 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.61     | 138.61     | 138.61     |   0.0 | 99.72
Neigh   | 0.070431   | 0.070431   | 0.070431   |   0.0 |  0.05
Comm    | 0.05905    | 0.05905    | 0.05905    |   0.0 |  0.04
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24406    | 0.24406    | 0.24406    |   0.0 |  0.18
Other   |            | 0.01824    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      281764.0 ave      281764 max      281764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281764
Ave neighs/atom = 70.441000
Neighbor list builds = 3
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 = 313.259900719699, Press = 3.23363651837193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7832.1383   -7832.1383   -7995.2945   -7995.2945    315.63683    315.63683    124608.66    124608.66   -548.05887   -548.05887 
   10000   -7826.4449   -7826.4449   -7989.8366   -7989.8366     316.0923     316.0923    124700.74    124700.74   -573.19703   -573.19703 
Loop time of 138.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.486 hours/ns, 7.218 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.92     | 137.92     | 137.92     |   0.0 | 99.54
Neigh   | 0.073269   | 0.073269   | 0.073269   |   0.0 |  0.05
Comm    | 0.058422   | 0.058422   | 0.058422   |   0.0 |  0.04
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.42279    | 0.42279    | 0.42279    |   0.0 |  0.31
Other   |            | 0.0781     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5840.00 ave        5840 max        5840 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:      280392.0 ave      280392 max      280392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280392
Ave neighs/atom = 70.098000
Neighbor list builds = 3
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 = 313.318096201211, Press = 0.545879864360322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7826.4449   -7826.4449   -7989.8366   -7989.8366     316.0923     316.0923    124700.74    124700.74   -573.19703   -573.19703 
   11000   -7828.5362   -7828.5362   -7994.3566   -7994.3566    320.79084    320.79084    124400.08    124400.08    238.98072    238.98072 
Loop time of 137.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.117 hours/ns, 7.288 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.88     | 136.88     | 136.88     |   0.0 | 99.75
Neigh   | 0.082561   | 0.082561   | 0.082561   |   0.0 |  0.06
Comm    | 0.059113   | 0.059113   | 0.059113   |   0.0 |  0.04
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.18417    | 0.18417    | 0.18417    |   0.0 |  0.13
Other   |            | 0.01805    |            |       |  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:      281086.0 ave      281086 max      281086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281086
Ave neighs/atom = 70.271500
Neighbor list builds = 4
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 = 313.665148885326, Press = -0.464289110849793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7828.5362   -7828.5362   -7994.3566   -7994.3566    320.79084    320.79084    124400.08    124400.08    238.98072    238.98072 
   12000   -7831.3214   -7831.3214   -7990.4134   -7990.4134    307.77437    307.77437    124426.54    124426.54    400.27135    400.27135 
Loop time of 141.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.234 hours/ns, 7.080 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.82     | 140.82     | 140.82     |   0.0 | 99.70
Neigh   | 0.12337    | 0.12337    | 0.12337    |   0.0 |  0.09
Comm    | 0.059587   | 0.059587   | 0.059587   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.2204     | 0.2204     | 0.2204     |   0.0 |  0.16
Other   |            | 0.01819    |            |       |  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:      281176.0 ave      281176 max      281176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281176
Ave neighs/atom = 70.294000
Neighbor list builds = 4
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 = 313.584470566157, Press = -0.282044713768041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7831.3214   -7831.3214   -7990.4134   -7990.4134    307.77437    307.77437    124426.54    124426.54    400.27135    400.27135 
   13000   -7828.1412   -7828.1412   -7988.0092   -7988.0092     309.2754     309.2754    124431.47    124431.47    524.62526    524.62526 
Loop time of 138.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.343 hours/ns, 7.244 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.54     | 137.54     | 137.54     |   0.0 | 99.64
Neigh   | 0.060961   | 0.060961   | 0.060961   |   0.0 |  0.04
Comm    | 0.13819    | 0.13819    | 0.13819    |   0.0 |  0.10
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28289    | 0.28289    | 0.28289    |   0.0 |  0.20
Other   |            | 0.01813    |            |       |  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:      280526.0 ave      280526 max      280526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280526
Ave neighs/atom = 70.131500
Neighbor list builds = 3
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 = 313.626660455999, Press = 2.26011817707578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7828.1412   -7828.1412   -7988.0092   -7988.0092     309.2754     309.2754    124431.47    124431.47    524.62526    524.62526 
   14000   -7826.3973   -7826.3973   -7990.9195   -7990.9195     318.2793     318.2793    124438.73    124438.73    370.92126    370.92126 
Loop time of 138.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.448 hours/ns, 7.225 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.88     | 137.88     | 137.88     |   0.0 | 99.61
Neigh   | 0.070463   | 0.070463   | 0.070463   |   0.0 |  0.05
Comm    | 0.068297   | 0.068297   | 0.068297   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.37603    | 0.37603    | 0.37603    |   0.0 |  0.27
Other   |            | 0.01806    |            |       |  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:      282136.0 ave      282136 max      282136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282136
Ave neighs/atom = 70.534000
Neighbor list builds = 3
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 = 313.510715770256, Press = 3.72297416169987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7826.3973   -7826.3973   -7990.9195   -7990.9195     318.2793     318.2793    124438.73    124438.73    370.92126    370.92126 
   15000   -7831.0568   -7831.0568   -7992.2472   -7992.2472    311.83389    311.83389    124517.53    124517.53   -44.183819   -44.183819 
Loop time of 136.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.921 hours/ns, 7.325 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.05     | 136.05     | 136.05     |   0.0 | 99.65
Neigh   | 0.10213    | 0.10213    | 0.10213    |   0.0 |  0.07
Comm    | 0.088571   | 0.088571   | 0.088571   |   0.0 |  0.06
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.2428     | 0.2428     | 0.2428     |   0.0 |  0.18
Other   |            | 0.03815    |            |       |  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:      281214.0 ave      281214 max      281214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281214
Ave neighs/atom = 70.303500
Neighbor list builds = 4
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 = 313.558038496398, Press = 2.7056607632517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7831.0568   -7831.0568   -7992.2472   -7992.2472    311.83389    311.83389    124517.53    124517.53   -44.183819   -44.183819 
   16000   -7831.2612   -7831.2612   -7991.9763   -7991.9763    310.91424    310.91424    124572.34    124572.34   -232.82459   -232.82459 
Loop time of 132.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.788 hours/ns, 7.551 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.91     | 131.91     | 131.91     |   0.0 | 99.60
Neigh   | 0.072847   | 0.072847   | 0.072847   |   0.0 |  0.06
Comm    | 0.082817   | 0.082817   | 0.082817   |   0.0 |  0.06
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.31845    | 0.31845    | 0.31845    |   0.0 |  0.24
Other   |            | 0.05677    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5837.00 ave        5837 max        5837 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:      280754.0 ave      280754 max      280754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280754
Ave neighs/atom = 70.188500
Neighbor list builds = 3
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 = 313.505898649586, Press = -0.0620484502996272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7831.2612   -7831.2612   -7991.9763   -7991.9763    310.91424    310.91424    124572.34    124572.34   -232.82459   -232.82459 
   17000   -7830.9811   -7830.9811   -7992.6964   -7992.6964    312.84925    312.84925    124607.81    124607.81   -439.87203   -439.87203 
Loop time of 128.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.671 hours/ns, 7.787 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.89     | 127.89     | 127.89     |   0.0 | 99.59
Neigh   | 0.06261    | 0.06261    | 0.06261    |   0.0 |  0.05
Comm    | 0.038425   | 0.038425   | 0.038425   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.35304    | 0.35304    | 0.35304    |   0.0 |  0.27
Other   |            | 0.06821    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      281498.0 ave      281498 max      281498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281498
Ave neighs/atom = 70.374500
Neighbor list builds = 3
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 = 313.439205909485, Press = 0.860859634205295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7830.9811   -7830.9811   -7992.6964   -7992.6964    312.84925    312.84925    124607.81    124607.81   -439.87203   -439.87203 
   18000   -7829.0865   -7829.0865   -7990.9313   -7990.9313    313.09987    313.09987    124549.02    124549.02   -94.599382   -94.599382 
Loop time of 132.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.722 hours/ns, 7.564 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.68     | 131.68     | 131.68     |   0.0 | 99.61
Neigh   | 0.048366   | 0.048366   | 0.048366   |   0.0 |  0.04
Comm    | 0.1048     | 0.1048     | 0.1048     |   0.0 |  0.08
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.35028    | 0.35028    | 0.35028    |   0.0 |  0.26
Other   |            | 0.0181     |            |       |  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:      280550.0 ave      280550 max      280550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280550
Ave neighs/atom = 70.137500
Neighbor list builds = 3
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 = 313.370806960151, Press = 0.50836446314876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7829.0865   -7829.0865   -7990.9313   -7990.9313    313.09987    313.09987    124549.02    124549.02   -94.599382   -94.599382 
   19000   -7828.4291   -7828.4291   -7989.1508   -7989.1508      310.927      310.927    124648.74    124648.74   -352.31881   -352.31881 
Loop time of 129.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.026 hours/ns, 7.710 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.15     | 129.15     | 129.15     |   0.0 | 99.58
Neigh   | 0.1227     | 0.1227     | 0.1227     |   0.0 |  0.09
Comm    | 0.098863   | 0.098863   | 0.098863   |   0.0 |  0.08
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.28798    | 0.28798    | 0.28798    |   0.0 |  0.22
Other   |            | 0.03826    |            |       |  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:      280790.0 ave      280790 max      280790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280790
Ave neighs/atom = 70.197500
Neighbor list builds = 4
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 = 313.340855458167, Press = -0.875085862430761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7828.4291   -7828.4291   -7989.1508   -7989.1508      310.927      310.927    124648.74    124648.74   -352.31881   -352.31881 
   20000   -7826.0879   -7826.0879   -7989.4338   -7989.4338    316.00366    316.00366    124431.97    124431.97    455.72677    455.72677 
Loop time of 134.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.236 hours/ns, 7.460 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    | 133.61     | 133.61     | 133.61     |   0.0 | 99.67
Neigh   | 0.063774   | 0.063774   | 0.063774   |   0.0 |  0.05
Comm    | 0.078327   | 0.078327   | 0.078327   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27849    | 0.27849    | 0.27849    |   0.0 |  0.21
Other   |            | 0.01792    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      280104.0 ave      280104 max      280104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280104
Ave neighs/atom = 70.026000
Neighbor list builds = 4
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 = 313.178433254307, Press = -0.8303314618682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7826.0879   -7826.0879   -7989.4338   -7989.4338    316.00366    316.00366    124431.97    124431.97    455.72677    455.72677 
   21000   -7827.5842   -7827.5842   -7988.6373   -7988.6373     311.5681     311.5681    124418.94    124418.94    528.58801    528.58801 
Loop time of 134.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.420 hours/ns, 7.423 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.28     | 134.28     | 134.28     |   0.0 | 99.68
Neigh   | 0.054242   | 0.054242   | 0.054242   |   0.0 |  0.04
Comm    | 0.059722   | 0.059722   | 0.059722   |   0.0 |  0.04
Output  | 6e-05      | 6e-05      | 6e-05      |   0.0 |  0.00
Modify  | 0.28162    | 0.28162    | 0.28162    |   0.0 |  0.21
Other   |            | 0.03832    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5831.00 ave        5831 max        5831 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:      280632.0 ave      280632 max      280632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280632
Ave neighs/atom = 70.158000
Neighbor list builds = 3
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
124534.261712706

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0