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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
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   -8008.4674   -8008.4674        -8160        -8160       293.15       293.15    121268.81    121268.81    1334.6774    1334.6774 
    1000   -7834.2109   -7834.2109   -7995.9777   -7995.9777    312.94893    312.94893    124266.03    124266.03    486.15973    486.15973 
Loop time of 60.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.768 hours/ns, 16.566 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.139     | 60.139     | 60.139     |   0.0 | 99.62
Neigh   | 0.0298     | 0.0298     | 0.0298     |   0.0 |  0.05
Comm    | 0.034951   | 0.034951   | 0.034951   |   0.0 |  0.06
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.24
Other   |            | 0.01666    |            |       |  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:      281048.0 ave      281048 max      281048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281048
Ave neighs/atom = 70.262000
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   -7834.2109   -7834.2109   -7995.9777   -7995.9777    312.94893    312.94893    124266.03    124266.03    486.15973    486.15973 
    2000   -7847.4057   -7847.4057   -7999.0762   -7999.0762    293.41676    293.41676    124430.95    124430.95   -272.61391   -272.61391 
Loop time of 55.3403 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.561 ns/day, 15.372 hours/ns, 18.070 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    | 55.126     | 55.126     | 55.126     |   0.0 | 99.61
Neigh   | 0.025806   | 0.025806   | 0.025806   |   0.0 |  0.05
Comm    | 0.033466   | 0.033466   | 0.033466   |   0.0 |  0.06
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.13865    | 0.13865    | 0.13865    |   0.0 |  0.25
Other   |            | 0.01592    |            |       |  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:      282552.0 ave      282552 max      282552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282552
Ave neighs/atom = 70.638000
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   -7847.4057   -7847.4057   -7999.0762   -7999.0762    293.41676    293.41676    124430.95    124430.95   -272.61391   -272.61391 
    3000   -7842.0605   -7842.0605   -7994.7237   -7994.7237    295.33734    295.33734    124462.13    124462.13   -43.842641   -43.842641 
Loop time of 55.5338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.426 hours/ns, 18.007 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    | 55.317     | 55.317     | 55.317     |   0.0 | 99.61
Neigh   | 0.028851   | 0.028851   | 0.028851   |   0.0 |  0.05
Comm    | 0.033416   | 0.033416   | 0.033416   |   0.0 |  0.06
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.13831    | 0.13831    | 0.13831    |   0.0 |  0.25
Other   |            | 0.01591    |            |       |  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:      281986.0 ave      281986 max      281986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281986
Ave neighs/atom = 70.496500
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   -7842.0605   -7842.0605   -7994.7237   -7994.7237    295.33734    295.33734    124462.13    124462.13   -43.842641   -43.842641 
    4000    -7849.587    -7849.587   -7998.0781   -7998.0781    287.26617    287.26617    124429.88    124429.88   -170.41178   -170.41178 
Loop time of 57.5525 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.501 ns/day, 15.987 hours/ns, 17.375 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.334     | 57.334     | 57.334     |   0.0 | 99.62
Neigh   | 0.025849   | 0.025849   | 0.025849   |   0.0 |  0.04
Comm    | 0.034423   | 0.034423   | 0.034423   |   0.0 |  0.06
Output  | 6.55e-05   | 6.55e-05   | 6.55e-05   |   0.0 |  0.00
Modify  | 0.14203    | 0.14203    | 0.14203    |   0.0 |  0.25
Other   |            | 0.01637    |            |       |  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:      282672.0 ave      282672 max      282672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282672
Ave neighs/atom = 70.668000
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    -7849.587    -7849.587   -7998.0781   -7998.0781    287.26617    287.26617    124429.88    124429.88   -170.41178   -170.41178 
    5000   -7843.1528   -7843.1528   -7998.9826   -7998.9826    301.46333    301.46333    124416.19    124416.19   -111.11053   -111.11053 
Loop time of 111.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.008 hours/ns, 8.958 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.1      | 111.1      | 111.1      |   0.0 | 99.53
Neigh   | 0.085396   | 0.085396   | 0.085396   |   0.0 |  0.08
Comm    | 0.11498    | 0.11498    | 0.11498    |   0.0 |  0.10
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.28779    | 0.28779    | 0.28779    |   0.0 |  0.26
Other   |            | 0.03964    |            |       |  0.04

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:      281832.0 ave      281832 max      281832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281832
Ave neighs/atom = 70.458000
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 = 300.699468964989, Press = 72.8617343691112
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   -7843.1528   -7843.1528   -7998.9826   -7998.9826    301.46333    301.46333    124416.19    124416.19   -111.11053   -111.11053 
    6000   -7853.5522   -7853.5522   -8004.4609   -8004.4609    291.94319    291.94319    124334.85    124334.85   -225.83003   -225.83003 
Loop time of 141.906 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.609 ns/day, 39.418 hours/ns, 7.047 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    | 141.41     | 141.41     | 141.41     |   0.0 | 99.65
Neigh   | 0.071688   | 0.071688   | 0.071688   |   0.0 |  0.05
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.08
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.28251    | 0.28251    | 0.28251    |   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:        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:      282680.0 ave      282680 max      282680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282680
Ave neighs/atom = 70.670000
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 = 293.872341138418, Press = -1.61603631545232
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   -7853.5522   -7853.5522   -8004.4609   -8004.4609    291.94319    291.94319    124334.85    124334.85   -225.83003   -225.83003 
    7000   -7851.0608   -7851.0608   -8002.4238   -8002.4238    292.82211    292.82211    124270.83    124270.83    121.84823    121.84823 
Loop time of 136.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.054 hours/ns, 7.300 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.45     | 136.45     | 136.45     |   0.0 | 99.61
Neigh   | 0.073715   | 0.073715   | 0.073715   |   0.0 |  0.05
Comm    | 0.078082   | 0.078082   | 0.078082   |   0.0 |  0.06
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.34804    | 0.34804    | 0.34804    |   0.0 |  0.25
Other   |            | 0.03813    |            |       |  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:      282390.0 ave      282390 max      282390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282390
Ave neighs/atom = 70.597500
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 = 293.339432730336, Press = -2.13528238078611
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   -7851.0608   -7851.0608   -8002.4238   -8002.4238    292.82211    292.82211    124270.83    124270.83    121.84823    121.84823 
    8000   -7850.3042   -7850.3042   -8001.8516   -8001.8516    293.17889    293.17889    124331.95    124331.95   -52.199053   -52.199053 
Loop time of 138.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.579 hours/ns, 7.200 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.4      | 138.4      | 138.4      |   0.0 | 99.65
Neigh   | 0.031128   | 0.031128   | 0.031128   |   0.0 |  0.02
Comm    | 0.058626   | 0.058626   | 0.058626   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.37408    | 0.37408    | 0.37408    |   0.0 |  0.27
Other   |            | 0.01833    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5834.00 ave        5834 max        5834 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:      282704.0 ave      282704 max      282704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282704
Ave neighs/atom = 70.676000
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 = 293.313105477407, Press = 4.70058764802251
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   -7850.3042   -7850.3042   -8001.8516   -8001.8516    293.17889    293.17889    124331.95    124331.95   -52.199053   -52.199053 
    9000   -7853.3873   -7853.3873   -8003.1638   -8003.1638    289.75265    289.75265    124289.43    124289.43    18.621126    18.621126 
Loop time of 140.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.928 hours/ns, 7.136 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    | 139.43     | 139.43     | 139.43     |   0.0 | 99.49
Neigh   | 0.068165   | 0.068165   | 0.068165   |   0.0 |  0.05
Comm    | 0.085426   | 0.085426   | 0.085426   |   0.0 |  0.06
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.42642    | 0.42642    | 0.42642    |   0.0 |  0.30
Other   |            | 0.1285     |            |       |  0.09

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:      282518.0 ave      282518 max      282518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282518
Ave neighs/atom = 70.629500
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 = 293.222555440976, Press = 2.67995510434791
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   -7853.3873   -7853.3873   -8003.1638   -8003.1638    289.75265    289.75265    124289.43    124289.43    18.621126    18.621126 
   10000   -7848.5634   -7848.5634   -8000.5827   -8000.5827    294.09159    294.09159    124332.38    124332.38    12.231141    12.231141 
Loop time of 142.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.563 hours/ns, 7.021 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.85     | 141.85     | 141.85     |   0.0 | 99.60
Neigh   | 0.088607   | 0.088607   | 0.088607   |   0.0 |  0.06
Comm    | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.08
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.34287    | 0.34287    | 0.34287    |   0.0 |  0.24
Other   |            | 0.02348    |            |       |  0.02

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:      281328.0 ave      281328 max      281328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281328
Ave neighs/atom = 70.332000
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 = 293.055718561264, Press = 3.77695441660244
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   -7848.5634   -7848.5634   -8000.5827   -8000.5827    294.09159    294.09159    124332.38    124332.38    12.231141    12.231141 
   11000   -7855.0483   -7855.0483   -8003.4837   -8003.4837     287.1583     287.1583    124516.89    124516.89   -876.94622   -876.94622 
Loop time of 133.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.203 hours/ns, 7.466 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    | 133.39     | 133.39     | 133.39     |   0.0 | 99.60
Neigh   | 0.032607   | 0.032607   | 0.032607   |   0.0 |  0.02
Comm    | 0.097961   | 0.097961   | 0.097961   |   0.0 |  0.07
Output  | 6.71e-05   | 6.71e-05   | 6.71e-05   |   0.0 |  0.00
Modify  | 0.34917    | 0.34917    | 0.34917    |   0.0 |  0.26
Other   |            | 0.05823    |            |       |  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:      281852.0 ave      281852 max      281852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281852
Ave neighs/atom = 70.463000
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 = 293.033154497225, Press = 1.49145975514438
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   -7855.0483   -7855.0483   -8003.4837   -8003.4837     287.1583     287.1583    124516.89    124516.89   -876.94622   -876.94622 
   12000   -7848.1463   -7848.1463   -7998.8444   -7998.8444    291.53558    291.53558    124364.33    124364.33    14.386155    14.386155 
Loop time of 140.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.899 hours/ns, 7.141 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.46     | 139.46     | 139.46     |   0.0 | 99.59
Neigh   | 0.099846   | 0.099846   | 0.099846   |   0.0 |  0.07
Comm    | 0.075111   | 0.075111   | 0.075111   |   0.0 |  0.05
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.35562    | 0.35562    | 0.35562    |   0.0 |  0.25
Other   |            | 0.04821    |            |       |  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:      282130.0 ave      282130 max      282130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282130
Ave neighs/atom = 70.532500
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 = 292.956799310696, Press = -1.0765216771849
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   -7848.1463   -7848.1463   -7998.8444   -7998.8444    291.53558    291.53558    124364.33    124364.33    14.386155    14.386155 
   13000   -7851.4487   -7851.4487   -8001.7026   -8001.7026    290.67632    290.67632    124213.39    124213.39    402.55972    402.55972 
Loop time of 140.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.043 hours/ns, 7.115 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    | 140.11     | 140.11     | 140.11     |   0.0 | 99.68
Neigh   | 0.074741   | 0.074741   | 0.074741   |   0.0 |  0.05
Comm    | 0.078179   | 0.078179   | 0.078179   |   0.0 |  0.06
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27217    | 0.27217    | 0.27217    |   0.0 |  0.19
Other   |            | 0.01807    |            |       |  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:      281732.0 ave      281732 max      281732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281732
Ave neighs/atom = 70.433000
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 = 293.0349255406, Press = 1.31523167030342
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   -7851.4487   -7851.4487   -8001.7026   -8001.7026    290.67632    290.67632    124213.39    124213.39    402.55972    402.55972 
   14000   -7847.4174   -7847.4174   -8000.7389   -8000.7389    296.61086    296.61086    124470.79    124470.79   -456.19616   -456.19616 
Loop time of 137.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.242 hours/ns, 7.264 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.16     | 137.16     | 137.16     |   0.0 | 99.63
Neigh   | 0.091312   | 0.091312   | 0.091312   |   0.0 |  0.07
Comm    | 0.038093   | 0.038093   | 0.038093   |   0.0 |  0.03
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.36313    | 0.36313    | 0.36313    |   0.0 |  0.26
Other   |            | 0.01845    |            |       |  0.01

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:      282036.0 ave      282036 max      282036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282036
Ave neighs/atom = 70.509000
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 = 292.925019240858, Press = 0.849007634449254
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   -7847.4174   -7847.4174   -8000.7389   -8000.7389    296.61086    296.61086    124470.79    124470.79   -456.19616   -456.19616 
   15000   -7849.9025   -7849.9025   -8001.3655   -8001.3655    293.01529    293.01529    124315.61    124315.61    20.267048    20.267048 
Loop time of 131.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.640 hours/ns, 7.581 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.39     | 131.39     | 131.39     |   0.0 | 99.62
Neigh   | 0.1038     | 0.1038     | 0.1038     |   0.0 |  0.08
Comm    | 0.039083   | 0.039083   | 0.039083   |   0.0 |  0.03
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.3197     | 0.3197     | 0.3197     |   0.0 |  0.24
Other   |            | 0.04484    |            |       |  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:      281790.0 ave      281790 max      281790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281790
Ave neighs/atom = 70.447500
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 = 292.98275076767, Press = -1.10951859567922
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   -7849.9025   -7849.9025   -8001.3655   -8001.3655    293.01529    293.01529    124315.61    124315.61    20.267048    20.267048 
   16000   -7844.9406   -7844.9406   -8000.4679   -8000.4679    300.87815    300.87815     124224.3     124224.3    458.37194    458.37194 
Loop time of 134.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.486 hours/ns, 7.410 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.41     | 134.41     | 134.41     |   0.0 | 99.60
Neigh   | 0.11225    | 0.11225    | 0.11225    |   0.0 |  0.08
Comm    | 0.058864   | 0.058864   | 0.058864   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.34913    | 0.34913    | 0.34913    |   0.0 |  0.26
Other   |            | 0.01839    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5833.00 ave        5833 max        5833 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:      282592.0 ave      282592 max      282592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282592
Ave neighs/atom = 70.648000
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 = 293.035166040988, Press = 0.64558694673066
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   -7844.9406   -7844.9406   -8000.4679   -8000.4679    300.87815    300.87815     124224.3     124224.3    458.37194    458.37194 
   17000   -7856.2211   -7856.2211   -8003.5073   -8003.5073    284.93508    284.93508    124247.73    124247.73    108.17382    108.17382 
Loop time of 131.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.443 hours/ns, 7.622 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.63     | 130.63     | 130.63     |   0.0 | 99.57
Neigh   | 0.090888   | 0.090888   | 0.090888   |   0.0 |  0.07
Comm    | 0.11127    | 0.11127    | 0.11127    |   0.0 |  0.08
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.34767    | 0.34767    | 0.34767    |   0.0 |  0.27
Other   |            | 0.01823    |            |       |  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:      283240.0 ave      283240 max      283240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283240
Ave neighs/atom = 70.810000
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 = 292.951406797023, Press = 1.59095391906345
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   -7856.2211   -7856.2211   -8003.5073   -8003.5073    284.93508    284.93508    124247.73    124247.73    108.17382    108.17382 
   18000   -7850.5558   -7850.5558   -8000.6517   -8000.6517    290.37083    290.37083    124459.98    124459.98   -431.70402   -431.70402 
Loop time of 132.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.775 hours/ns, 7.553 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.86     | 131.86     | 131.86     |   0.0 | 99.60
Neigh   | 0.052993   | 0.052993   | 0.052993   |   0.0 |  0.04
Comm    | 0.037971   | 0.037971   | 0.037971   |   0.0 |  0.03
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.42516    | 0.42516    | 0.42516    |   0.0 |  0.32
Other   |            | 0.01822    |            |       |  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:      282014.0 ave      282014 max      282014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282014
Ave neighs/atom = 70.503500
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 = 292.953199014173, Press = 1.3107624241271
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   -7850.5558   -7850.5558   -8000.6517   -8000.6517    290.37083    290.37083    124459.98    124459.98   -431.70402   -431.70402 
   19000   -7853.2288   -7853.2288   -8003.8825   -8003.8825    291.44983    291.44983    124306.98    124306.98   -67.446397   -67.446397 
Loop time of 133.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.064 hours/ns, 7.494 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.76     | 132.76     | 132.76     |   0.0 | 99.50
Neigh   | 0.089048   | 0.089048   | 0.089048   |   0.0 |  0.07
Comm    | 0.095543   | 0.095543   | 0.095543   |   0.0 |  0.07
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.44748    | 0.44748    | 0.44748    |   0.0 |  0.34
Other   |            | 0.0384     |            |       |  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:      283030.0 ave      283030 max      283030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283030
Ave neighs/atom = 70.757500
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 = 292.937235470773, Press = -0.395260957892112
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   -7853.2288   -7853.2288   -8003.8825   -8003.8825    291.44983    291.44983    124306.98    124306.98   -67.446397   -67.446397 
   20000   -7844.7996   -7844.7996   -7999.4726   -7999.4726     299.2254     299.2254       124313       124313    220.98291    220.98291 
Loop time of 132.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.766 hours/ns, 7.555 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    | 131.85     | 131.85     | 131.85     |   0.0 | 99.61
Neigh   | 0.070798   | 0.070798   | 0.070798   |   0.0 |  0.05
Comm    | 0.074102   | 0.074102   | 0.074102   |   0.0 |  0.06
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.30675    | 0.30675    | 0.30675    |   0.0 |  0.23
Other   |            | 0.05823    |            |       |  0.04

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:      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 = 292.976004916466, Press = 0.279337109665282
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   -7844.7996   -7844.7996   -7999.4726   -7999.4726     299.2254     299.2254       124313       124313    220.98291    220.98291 
   21000   -7852.4202   -7852.4202   -8002.2663   -8002.2663    289.88741    289.88741    124277.57    124277.57     105.0078     105.0078 
Loop time of 128.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.679 hours/ns, 7.785 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.98     | 127.98     | 127.98     |   0.0 | 99.64
Neigh   | 0.073063   | 0.073063   | 0.073063   |   0.0 |  0.06
Comm    | 0.078411   | 0.078411   | 0.078411   |   0.0 |  0.06
Output  | 6.19e-05   | 6.19e-05   | 6.19e-05   |   0.0 |  0.00
Modify  | 0.29205    | 0.29205    | 0.29205    |   0.0 |  0.23
Other   |            | 0.01827    |            |       |  0.01

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:      281846.0 ave      281846 max      281846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281846
Ave neighs/atom = 70.461500
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 = 293.057640866045, Press = 1.06871089391257
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 
   21000   -7852.4202   -7852.4202   -8002.2663   -8002.2663    289.88741    289.88741    124277.57    124277.57     105.0078     105.0078 
   22000   -7853.4763   -7853.4763   -8001.3572   -8001.3572    286.08572    286.08572    124482.05    124482.05   -574.60679   -574.60679 
Loop time of 127.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.312 hours/ns, 7.866 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.71     | 126.71     | 126.71     |   0.0 | 99.67
Neigh   | 0.075344   | 0.075344   | 0.075344   |   0.0 |  0.06
Comm    | 0.0582     | 0.0582     | 0.0582     |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24224    | 0.24224    | 0.24224    |   0.0 |  0.19
Other   |            | 0.03833    |            |       |  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:      282860.0 ave      282860 max      282860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282860
Ave neighs/atom = 70.715000
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 = 293.066016032902, Press = 0.252987123426485
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 
   22000   -7853.4763   -7853.4763   -8001.3572   -8001.3572    286.08572    286.08572    124482.05    124482.05   -574.60679   -574.60679 
   23000   -7845.5878   -7845.5878   -7996.1399   -7996.1399    291.25325    291.25325    124520.36    124520.36   -345.29602   -345.29602 
Loop time of 124.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.592 hours/ns, 8.030 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.09     | 124.09     | 124.09     |   0.0 | 99.65
Neigh   | 0.0528     | 0.0528     | 0.0528     |   0.0 |  0.04
Comm    | 0.078999   | 0.078999   | 0.078999   |   0.0 |  0.06
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.28867    | 0.28867    | 0.28867    |   0.0 |  0.23
Other   |            | 0.01821    |            |       |  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:      281986.0 ave      281986 max      281986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281986
Ave neighs/atom = 70.496500
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 = 293.092598600998, Press = -1.17863700346406
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 
   23000   -7845.5878   -7845.5878   -7996.1399   -7996.1399    291.25325    291.25325    124520.36    124520.36   -345.29602   -345.29602 
   24000   -7848.4531   -7848.4531     -7999.92     -7999.92      293.023      293.023    124220.02    124220.02    495.24596    495.24596 
Loop time of 111.233 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.898 hours/ns, 8.990 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.85     | 110.85     | 110.85     |   0.0 | 99.65
Neigh   | 0.093152   | 0.093152   | 0.093152   |   0.0 |  0.08
Comm    | 0.058169   | 0.058169   | 0.058169   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.21471    | 0.21471    | 0.21471    |   0.0 |  0.19
Other   |            | 0.01844    |            |       |  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:      282334.0 ave      282334 max      282334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282334
Ave neighs/atom = 70.583500
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
124314.960118792

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0