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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590
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 (31.465590 31.465590 31.465590)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000
pair_coeff * * Mo
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13544.253   -13544.253       -13620       -13620       293.15       293.15    31153.556    31153.556    2597.0512    2597.0512 
    1000   -13466.535   -13466.535    -13550.29    -13550.29    324.14147    324.14147    31319.392    31319.392   -1457.4221   -1457.4221 
Loop time of 29.8379 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.896 ns/day, 8.288 hours/ns, 33.514 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.649     | 29.649     | 29.649     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046486   | 0.046486   | 0.046486   |   0.0 |  0.16
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.13104    | 0.13104    | 0.13104    |   0.0 |  0.44
Other   |            | 0.01095    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13466.535   -13466.535    -13550.29    -13550.29    324.14147    324.14147    31319.392    31319.392   -1457.4221   -1457.4221 
    2000   -13465.242   -13465.242   -13540.836   -13540.836    292.55774    292.55774    31347.211    31347.211   -2273.3562   -2273.3562 
Loop time of 29.9721 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.883 ns/day, 8.326 hours/ns, 33.364 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.81      | 29.81      | 29.81      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026567   | 0.026567   | 0.026567   |   0.0 |  0.09
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.12474    | 0.12474    | 0.12474    |   0.0 |  0.42
Other   |            | 0.01102    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133418.0 ave      133418 max      133418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133418
Ave neighs/atom = 66.709000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13465.242   -13465.242   -13540.836   -13540.836    292.55774    292.55774    31347.211    31347.211   -2273.3562   -2273.3562 
    3000   -13468.503   -13468.503   -13541.907   -13541.907    284.08219    284.08219    31308.838    31308.838    336.66278    336.66278 
Loop time of 31.4943 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.743 ns/day, 8.748 hours/ns, 31.752 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.352     | 31.352     | 31.352     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026325   | 0.026325   | 0.026325   |   0.0 |  0.08
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.10475    | 0.10475    | 0.10475    |   0.0 |  0.33
Other   |            | 0.01123    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133796.0 ave      133796 max      133796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133796
Ave neighs/atom = 66.898000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13468.503   -13468.503   -13541.907   -13541.907    284.08219    284.08219    31308.838    31308.838    336.66278    336.66278 
    4000     -13464.3     -13464.3   -13542.541   -13542.541    302.80252    302.80252     31292.24     31292.24    1900.2399    1900.2399 
Loop time of 33.0882 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.611 ns/day, 9.191 hours/ns, 30.222 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.883     | 32.883     | 32.883     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026188   | 0.026188   | 0.026188   |   0.0 |  0.08
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.16739    | 0.16739    | 0.16739    |   0.0 |  0.51
Other   |            | 0.01178    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134438.0 ave      134438 max      134438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134438
Ave neighs/atom = 67.219000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -13464.3     -13464.3   -13542.541   -13542.541    302.80252    302.80252     31292.24     31292.24    1900.2399    1900.2399 
    5000   -13468.787   -13468.787   -13541.849   -13541.849     282.7609     282.7609    31300.753    31300.753    803.05808    803.05808 
Loop time of 29.8485 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.895 ns/day, 8.291 hours/ns, 33.502 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.726     | 29.726     | 29.726     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026078   | 0.026078   | 0.026078   |   0.0 |  0.09
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.085838   | 0.085838   | 0.085838   |   0.0 |  0.29
Other   |            | 0.01094    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134596.0 ave      134596 max      134596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134596
Ave neighs/atom = 67.298000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.373430243675, Press = -222.933509089411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13468.787   -13468.787   -13541.849   -13541.849     282.7609     282.7609    31300.753    31300.753    803.05808    803.05808 
    6000   -13464.873   -13464.873   -13543.819   -13543.819    305.52641    305.52641    31337.798    31337.798   -2248.6618   -2248.6618 
Loop time of 29.9405 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.886 ns/day, 8.317 hours/ns, 33.400 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.813     | 29.813     | 29.813     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025877   | 0.025877   | 0.025877   |   0.0 |  0.09
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.090104   | 0.090104   | 0.090104   |   0.0 |  0.30
Other   |            | 0.01101    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134744.0 ave      134744 max      134744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134744
Ave neighs/atom = 67.372000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.364163984686, Press = -18.659774826033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13464.873   -13464.873   -13543.819   -13543.819    305.52641    305.52641    31337.798    31337.798   -2248.6618   -2248.6618 
    7000   -13466.422   -13466.422   -13541.647   -13541.647    291.13015    291.13015    31324.479    31324.479   -892.42218   -892.42218 
Loop time of 30.2654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.855 ns/day, 8.407 hours/ns, 33.041 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.11      | 30.11      | 30.11      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046182   | 0.046182   | 0.046182   |   0.0 |  0.15
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.089019   | 0.089019   | 0.089019   |   0.0 |  0.29
Other   |            | 0.01976    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134060.0 ave      134060 max      134060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134060
Ave neighs/atom = 67.030000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.736519692426, Press = 12.4196143862466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13466.422   -13466.422   -13541.647   -13541.647    291.13015    291.13015    31324.479    31324.479   -892.42218   -892.42218 
    8000   -13466.433   -13466.433   -13542.271   -13542.271    293.49948    293.49948    31297.751    31297.751    1203.0097    1203.0097 
Loop time of 32.2875 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.676 ns/day, 8.969 hours/ns, 30.972 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.147     | 32.147     | 32.147     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039747   | 0.039747   | 0.039747   |   0.0 |  0.12
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.090255   | 0.090255   | 0.090255   |   0.0 |  0.28
Other   |            | 0.01094    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134256.0 ave      134256 max      134256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134256
Ave neighs/atom = 67.128000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.920049711443, Press = 7.15571921586711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13466.433   -13466.433   -13542.271   -13542.271    293.49948    293.49948    31297.751    31297.751    1203.0097    1203.0097 
    9000   -13465.356   -13465.356   -13538.496   -13538.496    283.06032    283.06032    31295.802    31295.802    1693.6281    1693.6281 
Loop time of 30.1304 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.868 ns/day, 8.370 hours/ns, 33.189 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.001     | 30.001     | 30.001     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026142   | 0.026142   | 0.026142   |   0.0 |  0.09
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.092143   | 0.092143   | 0.092143   |   0.0 |  0.31
Other   |            | 0.01112    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134584.0 ave      134584 max      134584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134584
Ave neighs/atom = 67.292000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.914631380808, Press = -3.29318724767431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13465.356   -13465.356   -13538.496   -13538.496    283.06032    283.06032    31295.802    31295.802    1693.6281    1693.6281 
   10000   -13468.603   -13468.603   -13543.332   -13543.332    289.20977    289.20977    31343.245    31343.245   -2797.7931   -2797.7931 
Loop time of 30.9464 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.792 ns/day, 8.596 hours/ns, 32.314 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.74      | 30.74      | 30.74      |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05555    | 0.05555    | 0.05555    |   0.0 |  0.18
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.13954    | 0.13954    | 0.13954    |   0.0 |  0.45
Other   |            | 0.01102    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134950.0 ave      134950 max      134950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134950
Ave neighs/atom = 67.475000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.681803195534, Press = -10.523259962766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13468.603   -13468.603   -13543.332   -13543.332    289.20977    289.20977    31343.245    31343.245   -2797.7931   -2797.7931 
   11000   -13465.458   -13465.458   -13541.363   -13541.363    293.76279    293.76279    31342.192    31342.192   -2303.9059   -2303.9059 
Loop time of 30.0804 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.872 ns/day, 8.356 hours/ns, 33.244 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.954     | 29.954     | 29.954     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025884   | 0.025884   | 0.025884   |   0.0 |  0.09
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.089459   | 0.089459   | 0.089459   |   0.0 |  0.30
Other   |            | 0.01112    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133926.0 ave      133926 max      133926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133926
Ave neighs/atom = 66.963000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.342583865661, Press = 7.35915759118817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13465.458   -13465.458   -13541.363   -13541.363    293.76279    293.76279    31342.192    31342.192   -2303.9059   -2303.9059 
   12000   -13467.458   -13467.458   -13540.334   -13540.334    282.03764    282.03764    31288.303    31288.303    2197.2123    2197.2123 
Loop time of 31.6417 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.731 ns/day, 8.789 hours/ns, 31.604 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.454     | 31.454     | 31.454     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046838   | 0.046838   | 0.046838   |   0.0 |  0.15
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.1296     | 0.1296     | 0.1296     |   0.0 |  0.41
Other   |            | 0.01171    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134002.0 ave      134002 max      134002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134002
Ave neighs/atom = 67.001000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.341170561528, Press = 5.17730085792226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13467.458   -13467.458   -13540.334   -13540.334    282.03764    282.03764    31288.303    31288.303    2197.2123    2197.2123 
   13000   -13462.034   -13462.034   -13539.784   -13539.784    300.90238    300.90238    31308.569    31308.569    859.98895    859.98895 
Loop time of 31.8644 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.711 ns/day, 8.851 hours/ns, 31.383 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.715     | 31.715     | 31.715     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028627   | 0.028627   | 0.028627   |   0.0 |  0.09
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.34
Other   |            | 0.01104    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      135104.0 ave      135104 max      135104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135104
Ave neighs/atom = 67.552000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.605328987407, Press = -0.1507348014588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13462.034   -13462.034   -13539.784   -13539.784    300.90238    300.90238    31308.569    31308.569    859.98895    859.98895 
   14000   -13467.531   -13467.531   -13542.987   -13542.987    292.02088    292.02088    31310.888    31310.888   -88.359009   -88.359009 
Loop time of 30.9529 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.791 ns/day, 8.598 hours/ns, 32.307 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.827     | 30.827     | 30.827     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025874   | 0.025874   | 0.025874   |   0.0 |  0.08
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.089046   | 0.089046   | 0.089046   |   0.0 |  0.29
Other   |            | 0.01089    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134604.0 ave      134604 max      134604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134604
Ave neighs/atom = 67.302000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.746494637304, Press = 1.07331212317097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13467.531   -13467.531   -13542.987   -13542.987    292.02088    292.02088    31310.888    31310.888   -88.359009   -88.359009 
   15000   -13467.506   -13467.506    -13543.07    -13543.07    292.43916    292.43916    31294.752    31294.752    1409.5494    1409.5494 
Loop time of 30.2834 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.853 ns/day, 8.412 hours/ns, 33.021 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.078     | 30.078     | 30.078     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045964   | 0.045964   | 0.045964   |   0.0 |  0.15
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.14806    | 0.14806    | 0.14806    |   0.0 |  0.49
Other   |            | 0.01094    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134568.0 ave      134568 max      134568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134568
Ave neighs/atom = 67.284000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.704008435848, Press = 1.46839286101609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13467.506   -13467.506    -13543.07    -13543.07    292.43916    292.43916    31294.752    31294.752    1409.5494    1409.5494 
   16000   -13466.663   -13466.663    -13542.88    -13542.88     294.9656     294.9656    31293.367    31293.367    1541.7894    1541.7894 
Loop time of 28.8471 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.995 ns/day, 8.013 hours/ns, 34.665 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.72      | 28.72      | 28.72      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025888   | 0.025888   | 0.025888   |   0.0 |  0.09
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.08991    | 0.08991    | 0.08991    |   0.0 |  0.31
Other   |            | 0.01115    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134684.0 ave      134684 max      134684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134684
Ave neighs/atom = 67.342000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.382567926679, Press = -3.79124617060093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13466.663   -13466.663    -13542.88    -13542.88     294.9656     294.9656    31293.367    31293.367    1541.7894    1541.7894 
   17000   -13469.026   -13469.026   -13543.881   -13543.881     289.6996     289.6996    31343.087    31343.087   -2794.2699   -2794.2699 
Loop time of 29.3161 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.947 ns/day, 8.143 hours/ns, 34.111 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.187     | 29.187     | 29.187     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025915   | 0.025915   | 0.025915   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.089384   | 0.089384   | 0.089384   |   0.0 |  0.30
Other   |            | 0.01396    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134476.0 ave      134476 max      134476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134476
Ave neighs/atom = 67.238000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.313119296128, Press = -3.70305160183471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13469.026   -13469.026   -13543.881   -13543.881     289.6996     289.6996    31343.087    31343.087   -2794.2699   -2794.2699 
   18000   -13465.126   -13465.126   -13541.012   -13541.012    293.68332    293.68332    31337.548    31337.548   -1962.7737   -1962.7737 
Loop time of 27.9829 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.088 ns/day, 7.773 hours/ns, 35.736 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.857     | 27.857     | 27.857     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025827   | 0.025827   | 0.025827   |   0.0 |  0.09
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.088964   | 0.088964   | 0.088964   |   0.0 |  0.32
Other   |            | 0.01088    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133760.0 ave      133760 max      133760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133760
Ave neighs/atom = 66.880000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.13398315741, Press = 3.6622405664848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13465.126   -13465.126   -13541.012   -13541.012    293.68332    293.68332    31337.548    31337.548   -1962.7737   -1962.7737 
   19000   -13466.308   -13466.308   -13544.823   -13544.823    303.86317    303.86317    31297.059    31297.059    1061.0042    1061.0042 
Loop time of 28.3164 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.051 ns/day, 7.866 hours/ns, 35.315 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.19      | 28.19      | 28.19      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025931   | 0.025931   | 0.025931   |   0.0 |  0.09
Output  | 3.88e-05   | 3.88e-05   | 3.88e-05   |   0.0 |  0.00
Modify  | 0.08955    | 0.08955    | 0.08955    |   0.0 |  0.32
Other   |            | 0.01101    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134242.0 ave      134242 max      134242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134242
Ave neighs/atom = 67.121000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.985455612772, Press = 2.10557531267688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13466.308   -13466.308   -13544.823   -13544.823    303.86317    303.86317    31297.059    31297.059    1061.0042    1061.0042 
   20000   -13462.952   -13462.952   -13540.492   -13540.492    300.08736    300.08736    31307.133    31307.133    863.53372    863.53372 
Loop time of 28.7656 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.004 ns/day, 7.990 hours/ns, 34.764 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.629     | 28.629     | 28.629     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026006   | 0.026006   | 0.026006   |   0.0 |  0.09
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.099634   | 0.099634   | 0.099634   |   0.0 |  0.35
Other   |            | 0.01109    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134366.0 ave      134366 max      134366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134366
Ave neighs/atom = 67.183000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.951364649911, Press = -1.29042164847174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13462.952   -13462.952   -13540.492   -13540.492    300.08736    300.08736    31307.133    31307.133    863.53372    863.53372 
   21000   -13467.836   -13467.836   -13544.009   -13544.009    294.79967    294.79967    31353.091    31353.091   -3513.3344   -3513.3344 
Loop time of 29.2345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.955 ns/day, 8.121 hours/ns, 34.206 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.088     | 29.088     | 29.088     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026155   | 0.026155   | 0.026155   |   0.0 |  0.09
Output  | 6.7e-05    | 6.7e-05    | 6.7e-05    |   0.0 |  0.00
Modify  | 0.10924    | 0.10924    | 0.10924    |   0.0 |  0.37
Other   |            | 0.01105    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134466.0 ave      134466 max      134466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134466
Ave neighs/atom = 67.233000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.123704888911, Press = -2.7302296754114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13467.836   -13467.836   -13544.009   -13544.009    294.79967    294.79967    31353.091    31353.091   -3513.3344   -3513.3344 
   22000   -13462.807   -13462.807     -13539.9     -13539.9    298.35817    298.35817    31354.139    31354.139   -3120.9654   -3120.9654 
Loop time of 29.2953 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.138 hours/ns, 34.135 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.128     | 29.128     | 29.128     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026002   | 0.026002   | 0.026002   |   0.0 |  0.09
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.10993    | 0.10993    | 0.10993    |   0.0 |  0.38
Other   |            | 0.03121    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133666.0 ave      133666 max      133666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133666
Ave neighs/atom = 66.833000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.22937220896, Press = 4.57057711457855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13462.807   -13462.807     -13539.9     -13539.9    298.35817    298.35817    31354.139    31354.139   -3120.9654   -3120.9654 
   23000   -13466.788   -13466.788   -13542.686   -13542.686    293.73356    293.73356    31287.959    31287.959    1982.0986    1982.0986 
Loop time of 29.6206 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.917 ns/day, 8.228 hours/ns, 33.760 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.493     | 29.493     | 29.493     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026158   | 0.026158   | 0.026158   |   0.0 |  0.09
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.089788   | 0.089788   | 0.089788   |   0.0 |  0.30
Other   |            | 0.01167    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133954.0 ave      133954 max      133954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133954
Ave neighs/atom = 66.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.260054767223, Press = 2.08962398857194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13466.788   -13466.788   -13542.686   -13542.686    293.73356    293.73356    31287.959    31287.959    1982.0986    1982.0986 
   24000    -13469.46    -13469.46   -13543.873   -13543.873     287.9863     287.9863    31296.761    31296.761    1069.7126    1069.7126 
Loop time of 29.6383 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.915 ns/day, 8.233 hours/ns, 33.740 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.481     | 29.481     | 29.481     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02644    | 0.02644    | 0.02644    |   0.0 |  0.09
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.12011    | 0.12011    | 0.12011    |   0.0 |  0.41
Other   |            | 0.01097    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134614.0 ave      134614 max      134614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134614
Ave neighs/atom = 67.307000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.301319271422, Press = -0.956956761804108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13469.46    -13469.46   -13543.873   -13543.873     287.9863     287.9863    31296.761    31296.761    1069.7126    1069.7126 
   25000   -13466.228   -13466.228   -13540.791   -13540.791    288.56693    288.56693    31330.178    31330.178   -1218.2579   -1218.2579 
Loop time of 28.7276 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.008 ns/day, 7.980 hours/ns, 34.810 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.572     | 28.572     | 28.572     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025783   | 0.025783   | 0.025783   |   0.0 |  0.09
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.089042   | 0.089042   | 0.089042   |   0.0 |  0.31
Other   |            | 0.04113    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134410.0 ave      134410 max      134410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134410
Ave neighs/atom = 67.205000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.249883722609, Press = -0.765807974786974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13466.228   -13466.228   -13540.791   -13540.791    288.56693    288.56693    31330.178    31330.178   -1218.2579   -1218.2579 
   26000   -13467.649   -13467.649   -13542.502   -13542.502    289.68831    289.68831    31330.571    31330.571   -1499.0287   -1499.0287 
Loop time of 28.8104 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.999 ns/day, 8.003 hours/ns, 34.710 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.685     | 28.685     | 28.685     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02596    | 0.02596    | 0.02596    |   0.0 |  0.09
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.08881    | 0.08881    | 0.08881    |   0.0 |  0.31
Other   |            | 0.01107    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134260.0 ave      134260 max      134260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134260
Ave neighs/atom = 67.130000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.107837822275, Press = 2.41599613135276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13467.649   -13467.649   -13542.502   -13542.502    289.68831    289.68831    31330.571    31330.571   -1499.0287   -1499.0287 
   27000   -13467.872   -13467.872   -13542.608   -13542.608     289.2356     289.2356    31250.606    31250.606    5154.1638    5154.1638 
Loop time of 29.7451 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.905 ns/day, 8.263 hours/ns, 33.619 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.569     | 29.569     | 29.569     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025729   | 0.025729   | 0.025729   |   0.0 |  0.09
Output  | 5.24e-05   | 5.24e-05   | 5.24e-05   |   0.0 |  0.00
Modify  | 0.13915    | 0.13915    | 0.13915    |   0.0 |  0.47
Other   |            | 0.01095    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      133992.0 ave      133992 max      133992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133992
Ave neighs/atom = 66.996000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.083617253383, Press = 2.72697972265274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13467.872   -13467.872   -13542.608   -13542.608     289.2356     289.2356    31250.606    31250.606    5154.1638    5154.1638 
   28000   -13467.849   -13467.849   -13542.577   -13542.577     289.2037     289.2037    31296.951    31296.951     1082.797     1082.797 
Loop time of 28.3549 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.047 ns/day, 7.876 hours/ns, 35.267 timesteps/s
93.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.207     | 28.207     | 28.207     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025988   | 0.025988   | 0.025988   |   0.0 |  0.09
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.11043    | 0.11043    | 0.11043    |   0.0 |  0.39
Other   |            | 0.01108    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      135132.0 ave      135132 max      135132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135132
Ave neighs/atom = 67.566000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.956893420562, Press = -1.00441560331417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13467.849   -13467.849   -13542.577   -13542.577     289.2037     289.2037    31296.951    31296.951     1082.797     1082.797 
   29000   -13466.792   -13466.792   -13541.978   -13541.978    290.97615    290.97615     31332.81     31332.81    -1766.614    -1766.614 
Loop time of 28.9808 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.981 ns/day, 8.050 hours/ns, 34.506 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.833     | 28.833     | 28.833     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026086   | 0.026086   | 0.026086   |   0.0 |  0.09
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.11056    | 0.11056    | 0.11056    |   0.0 |  0.38
Other   |            | 0.01152    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      134856.0 ave      134856 max      134856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134856
Ave neighs/atom = 67.428000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31312.2183379987

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0