# 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 2.8809780031442638*${_u_distance}
variable latticeconst_converted equal 2.8809780031442638*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097800314426
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  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 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000
pair_coeff * * Cr
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2161128496    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2161128496*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2161128496 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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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   -8124.2527   -8124.2527        -8200        -8200       293.15       293.15    23912.216    23912.216     3383.522     3383.522 
    1000    -8045.708    -8045.708   -8121.8384   -8121.8384    294.63219    294.63219    24200.826    24200.826   -2946.9142   -2946.9142 
Loop time of 20.9662 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.121 ns/day, 5.824 hours/ns, 47.696 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.846     | 20.846     | 20.846     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025821   | 0.025821   | 0.025821   |   0.0 |  0.12
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.083539   | 0.083539   | 0.083539   |   0.0 |  0.40
Other   |            | 0.01091    |            |       |  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:      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    -8045.708    -8045.708   -8121.8384   -8121.8384    294.63219    294.63219    24200.826    24200.826   -2946.9142   -2946.9142 
    2000   -8044.8375   -8044.8375   -8124.4146   -8124.4146    307.97166    307.97166    24142.102    24142.102    1344.2956    1344.2956 
Loop time of 21.3224 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.052 ns/day, 5.923 hours/ns, 46.899 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.206     | 21.206     | 21.206     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025065   | 0.025065   | 0.025065   |   0.0 |  0.12
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.080786   | 0.080786   | 0.080786   |   0.0 |  0.38
Other   |            | 0.01056    |            |       |  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:      127948.0 ave      127948 max      127948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127948
Ave neighs/atom = 63.974000
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   -8044.8375   -8044.8375   -8124.4146   -8124.4146    307.97166    307.97166    24142.102    24142.102    1344.2956    1344.2956 
    3000   -8047.7457   -8047.7457   -8124.0785   -8124.0785    295.41594    295.41594    24178.527    24178.527   -1845.3074   -1845.3074 
Loop time of 24.019 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.597 ns/day, 6.672 hours/ns, 41.634 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    | 23.896     | 23.896     | 23.896     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026605   | 0.026605   | 0.026605   |   0.0 |  0.11
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.084838   | 0.084838   | 0.084838   |   0.0 |  0.35
Other   |            | 0.01117    |            |       |  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:      127986.0 ave      127986 max      127986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127986
Ave neighs/atom = 63.993000
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   -8047.7457   -8047.7457   -8124.0785   -8124.0785    295.41594    295.41594    24178.527    24178.527   -1845.3074   -1845.3074 
    4000    -8043.845    -8043.845   -8124.4005   -8124.4005    311.75789    311.75789    24152.024    24152.024    354.00348    354.00348 
Loop time of 25.242 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.423 ns/day, 7.012 hours/ns, 39.616 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.099     | 25.099     | 25.099     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04638    | 0.04638    | 0.04638    |   0.0 |  0.18
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.085611   | 0.085611   | 0.085611   |   0.0 |  0.34
Other   |            | 0.0111     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4118.00 ave        4118 max        4118 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:      127962.0 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981000
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    -8043.845    -8043.845   -8124.4005   -8124.4005    311.75789    311.75789    24152.024    24152.024    354.00348    354.00348 
    5000    -8048.463    -8048.463    -8121.569    -8121.569    282.92751    282.92751    24162.982    24162.982   -90.119616   -90.119616 
Loop time of 24.1552 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.577 ns/day, 6.710 hours/ns, 41.399 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.994     | 23.994     | 23.994     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026126   | 0.026126   | 0.026126   |   0.0 |  0.11
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.1235     | 0.1235     | 0.1235     |   0.0 |  0.51
Other   |            | 0.01112    |            |       |  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:      127962.0 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981000
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 = 290.933034313485, Press = -221.597693055038
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    -8048.463    -8048.463    -8121.569    -8121.569    282.92751    282.92751    24162.982    24162.982   -90.119616   -90.119616 
    6000   -8045.2071   -8045.2071   -8122.8389   -8122.8389     300.4431     300.4431    24145.115    24145.115    918.15207    918.15207 
Loop time of 26.6528 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.242 ns/day, 7.404 hours/ns, 37.520 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.456     | 26.456     | 26.456     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026199   | 0.026199   | 0.026199   |   0.0 |  0.10
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.15958    | 0.15958    | 0.15958    |   0.0 |  0.60
Other   |            | 0.01104    |            |       |  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:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
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 = 292.504653275098, Press = -7.42972221210893
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   -8045.2071   -8045.2071   -8122.8389   -8122.8389     300.4431     300.4431    24145.115    24145.115    918.15207    918.15207 
    7000   -8046.9158   -8046.9158   -8120.9246   -8120.9246    286.42179    286.42179    24219.553    24219.553   -4696.6846   -4696.6846 
Loop time of 26.513 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.259 ns/day, 7.365 hours/ns, 37.717 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.366     | 26.366     | 26.366     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026514   | 0.026514   | 0.026514   |   0.0 |  0.10
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.10961    | 0.10961    | 0.10961    |   0.0 |  0.41
Other   |            | 0.01111    |            |       |  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:      127946.0 ave      127946 max      127946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127946
Ave neighs/atom = 63.973000
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 = 291.274344859836, Press = -21.0464029274886
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   -8046.9158   -8046.9158   -8120.9246   -8120.9246    286.42179    286.42179    24219.553    24219.553   -4696.6846   -4696.6846 
    8000   -8045.4272   -8045.4272   -8120.2693   -8120.2693    289.64659    289.64659    24125.177    24125.177    3036.7385    3036.7385 
Loop time of 27.856 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.102 ns/day, 7.738 hours/ns, 35.899 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.727     | 27.727     | 27.727     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026753   | 0.026753   | 0.026753   |   0.0 |  0.10
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.091374   | 0.091374   | 0.091374   |   0.0 |  0.33
Other   |            | 0.01134    |            |       |  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:      127958.0 ave      127958 max      127958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127958
Ave neighs/atom = 63.979000
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 = 291.943267328621, Press = 6.7229657832848
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   -8045.4272   -8045.4272   -8120.2693   -8120.2693    289.64659    289.64659    24125.177    24125.177    3036.7385    3036.7385 
    9000   -8044.3937   -8044.3937    -8119.495    -8119.495    290.64971    290.64971    24183.023    24183.023   -1318.1243   -1318.1243 
Loop time of 28.1398 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.070 ns/day, 7.817 hours/ns, 35.537 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.99      | 27.99      | 27.99      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04631    | 0.04631    | 0.04631    |   0.0 |  0.16
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.09282    | 0.09282    | 0.09282    |   0.0 |  0.33
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:      127952.0 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976000
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 = 292.087782066433, Press = -11.2112060339322
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   -8044.3937   -8044.3937    -8119.495    -8119.495    290.64971    290.64971    24183.023    24183.023   -1318.1243   -1318.1243 
   10000   -8046.9057   -8046.9057   -8122.7984   -8122.7984    293.71268    293.71268     24141.53     24141.53    1259.8072    1259.8072 
Loop time of 25.9432 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.330 ns/day, 7.206 hours/ns, 38.546 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.796     | 25.796     | 25.796     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026365   | 0.026365   | 0.026365   |   0.0 |  0.10
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.11017    | 0.11017    | 0.11017    |   0.0 |  0.42
Other   |            | 0.01111    |            |       |  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:      127956.0 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978000
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 = 292.57709586908, Press = 3.67624876794802
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   -8046.9057   -8046.9057   -8122.7984   -8122.7984    293.71268    293.71268     24141.53     24141.53    1259.8072    1259.8072 
   11000   -8043.4838   -8043.4838   -8119.1161   -8119.1161    292.70459    292.70459    24186.146    24186.146   -1451.2318   -1451.2318 
Loop time of 26.5254 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.257 ns/day, 7.368 hours/ns, 37.700 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.348     | 26.348     | 26.348     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026561   | 0.026561   | 0.026561   |   0.0 |  0.10
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.1398     | 0.1398     | 0.1398     |   0.0 |  0.53
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:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.007093505434, Press = -4.92190832287155
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   -8043.4838   -8043.4838   -8119.1161   -8119.1161    292.70459    292.70459    24186.146    24186.146   -1451.2318   -1451.2318 
   12000   -8048.8787   -8048.8787   -8122.9156   -8122.9156     286.5304     286.5304    24135.174    24135.174    1786.3189    1786.3189 
Loop time of 26.2928 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.286 ns/day, 7.304 hours/ns, 38.033 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.165     | 26.165     | 26.165     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026382   | 0.026382   | 0.026382   |   0.0 |  0.10
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.090732   | 0.090732   | 0.090732   |   0.0 |  0.35
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:      127948.0 ave      127948 max      127948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127948
Ave neighs/atom = 63.974000
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 = 293.048176719083, Press = 6.53830070638005
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   -8048.8787   -8048.8787   -8122.9156   -8122.9156     286.5304     286.5304    24135.174    24135.174    1786.3189    1786.3189 
   13000   -8045.4818   -8045.4818   -8121.3733   -8121.3733    293.70784    293.70784    24179.609    24179.609   -1489.2901   -1489.2901 
Loop time of 26.8803 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.214 ns/day, 7.467 hours/ns, 37.202 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.722     | 26.722     | 26.722     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026275   | 0.026275   | 0.026275   |   0.0 |  0.10
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.12065    | 0.12065    | 0.12065    |   0.0 |  0.45
Other   |            | 0.0111     |            |       |  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:      127946.0 ave      127946 max      127946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127946
Ave neighs/atom = 63.973000
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 = 292.828898293059, Press = -9.38430785333928
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   -8045.4818   -8045.4818   -8121.3733   -8121.3733    293.70784    293.70784    24179.609    24179.609   -1489.2901   -1489.2901 
   14000   -8046.8863   -8046.8863   -8123.3613   -8123.3613    295.96584    295.96584    24153.633    24153.633    366.10328    366.10328 
Loop time of 28.11 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.074 ns/day, 7.808 hours/ns, 35.574 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.963     | 27.963     | 27.963     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027023   | 0.027023   | 0.027023   |   0.0 |  0.10
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.10927    | 0.10927    | 0.10927    |   0.0 |  0.39
Other   |            | 0.01114    |            |       |  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:      127938.0 ave      127938 max      127938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127938
Ave neighs/atom = 63.969000
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 = 292.809427374262, Press = 6.1975491886284
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   -8046.8863   -8046.8863   -8123.3613   -8123.3613    295.96584    295.96584    24153.633    24153.633    366.10328    366.10328 
   15000    -8046.114    -8046.114   -8123.2918   -8123.2918    298.68603    298.68603    24160.254    24160.254   -158.31002   -158.31002 
Loop time of 27.1234 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.185 ns/day, 7.534 hours/ns, 36.868 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.976     | 26.976     | 26.976     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046278   | 0.046278   | 0.046278   |   0.0 |  0.17
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.089776   | 0.089776   | 0.089776   |   0.0 |  0.33
Other   |            | 0.01103    |            |       |  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:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 293.025428976144, Press = -6.24726784344809
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    -8046.114    -8046.114   -8123.2918   -8123.2918    298.68603    298.68603    24160.254    24160.254   -158.31002   -158.31002 
   16000   -8042.0269   -8042.0269   -8118.3651   -8118.3651    295.43667    295.43667    24179.039    24179.039   -600.32936   -600.32936 
Loop time of 25.233 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.424 ns/day, 7.009 hours/ns, 39.631 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.106     | 25.106     | 25.106     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026224   | 0.026224   | 0.026224   |   0.0 |  0.10
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.089248   | 0.089248   | 0.089248   |   0.0 |  0.35
Other   |            | 0.01114    |            |       |  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:      127958.0 ave      127958 max      127958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127958
Ave neighs/atom = 63.979000
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 = 293.136334246919, Press = 5.42029423612746
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   -8042.0269   -8042.0269   -8118.3651   -8118.3651    295.43667    295.43667    24179.039    24179.039   -600.32936   -600.32936 
   17000   -8047.3662   -8047.3662   -8123.7217   -8123.7217    295.50352    295.50352    24148.841    24148.841    548.47971    548.47971 
Loop time of 30.2684 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.854 ns/day, 8.408 hours/ns, 33.038 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.117     | 30.117     | 30.117     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027463   | 0.027463   | 0.027463   |   0.0 |  0.09
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.11199    | 0.11199    | 0.11199    |   0.0 |  0.37
Other   |            | 0.01156    |            |       |  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:      127912.0 ave      127912 max      127912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127912
Ave neighs/atom = 63.956000
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 = 293.284214103881, Press = -4.94236332418159
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   -8047.3662   -8047.3662   -8123.7217   -8123.7217    295.50352    295.50352    24148.841    24148.841    548.47971    548.47971 
   18000   -8043.4466   -8043.4466   -8120.6137   -8120.6137     298.6445     298.6445    24173.959    24173.959   -667.93738   -667.93738 
Loop time of 26.3992 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.273 ns/day, 7.333 hours/ns, 37.880 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.251     | 26.251     | 26.251     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026104   | 0.026104   | 0.026104   |   0.0 |  0.10
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11084    | 0.11084    | 0.11084    |   0.0 |  0.42
Other   |            | 0.01103    |            |       |  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:      127970.0 ave      127970 max      127970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127970
Ave neighs/atom = 63.985000
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 = 293.434899677863, Press = 1.46897163689878
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   -8043.4466   -8043.4466   -8120.6137   -8120.6137     298.6445     298.6445    24173.959    24173.959   -667.93738   -667.93738 
   19000   -8046.1152   -8046.1152   -8122.2464   -8122.2464    294.63544    294.63544     24157.01     24157.01    258.00467    258.00467 
Loop time of 27.4573 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.147 ns/day, 7.627 hours/ns, 36.420 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.331     | 27.331     | 27.331     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026123   | 0.026123   | 0.026123   |   0.0 |  0.10
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.08957    | 0.08957    | 0.08957    |   0.0 |  0.33
Other   |            | 0.01091    |            |       |  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:      127946.0 ave      127946 max      127946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127946
Ave neighs/atom = 63.973000
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 = 293.299672698174, Press = -1.87441716698394
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   -8046.1152   -8046.1152   -8122.2464   -8122.2464    294.63544    294.63544     24157.01     24157.01    258.00467    258.00467 
   20000   -8047.4297   -8047.4297    -8121.065    -8121.065    284.97644    284.97644     24162.52     24162.52   -144.24283   -144.24283 
Loop time of 23.9454 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.608 ns/day, 6.651 hours/ns, 41.762 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.788     | 23.788     | 23.788     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026234   | 0.026234   | 0.026234   |   0.0 |  0.11
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.11974    | 0.11974    | 0.11974    |   0.0 |  0.50
Other   |            | 0.01116    |            |       |  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:      127958.0 ave      127958 max      127958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127958
Ave neighs/atom = 63.979000
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 = 293.18925959642, Press = 0.290237536148372
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   -8047.4297   -8047.4297    -8121.065    -8121.065    284.97644    284.97644     24162.52     24162.52   -144.24283   -144.24283 
   21000   -8043.8321   -8043.8321   -8121.7866   -8121.7866    301.69195    301.69195    24135.536    24135.536    2161.4163    2161.4163 
Loop time of 25.8505 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.342 ns/day, 7.181 hours/ns, 38.684 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.623     | 25.623     | 25.623     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0464     | 0.0464     | 0.0464     |   0.0 |  0.18
Output  | 5.36e-05   | 5.36e-05   | 5.36e-05   |   0.0 |  0.00
Modify  | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.66
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:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
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 = 293.12246526595, Press = -0.774692915025372
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   -8043.8321   -8043.8321   -8121.7866   -8121.7866    301.69195    301.69195    24135.536    24135.536    2161.4163    2161.4163 
   22000   -8044.5097   -8044.5097   -8119.7973   -8119.7973    291.37115    291.37115    24216.217    24216.217   -3879.9087   -3879.9087 
Loop time of 25.3922 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.403 ns/day, 7.053 hours/ns, 39.382 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    | 25.225     | 25.225     | 25.225     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026286   | 0.026286   | 0.026286   |   0.0 |  0.10
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.12988    | 0.12988    | 0.12988    |   0.0 |  0.51
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:      127952.0 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976000
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 = 293.152263064806, Press = -1.8575580917873
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   -8044.5097   -8044.5097   -8119.7973   -8119.7973    291.37115    291.37115    24216.217    24216.217   -3879.9087   -3879.9087 
   23000   -8045.9791   -8045.9791   -8123.1171   -8123.1171    298.53196    298.53196    24130.608    24130.608    2245.8801    2245.8801 
Loop time of 24.7656 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.379 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.639     | 24.639     | 24.639     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026406   | 0.026406   | 0.026406   |   0.0 |  0.11
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.089158   | 0.089158   | 0.089158   |   0.0 |  0.36
Other   |            | 0.01103    |            |       |  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:      127926.0 ave      127926 max      127926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127926
Ave neighs/atom = 63.963000
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 = 293.337134135036, Press = 0.978892357478476
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   -8045.9791   -8045.9791   -8123.1171   -8123.1171    298.53196    298.53196    24130.608    24130.608    2245.8801    2245.8801 
   24000   -8044.9632   -8044.9632   -8120.9292   -8120.9292    293.99631    293.99631    24175.857    24175.857   -1020.7412   -1020.7412 
Loop time of 24.2485 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.563 ns/day, 6.736 hours/ns, 41.240 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.122     | 24.122     | 24.122     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026145   | 0.026145   | 0.026145   |   0.0 |  0.11
Output  | 2.69e-05   | 2.69e-05   | 2.69e-05   |   0.0 |  0.00
Modify  | 0.089048   | 0.089048   | 0.089048   |   0.0 |  0.37
Other   |            | 0.01096    |            |       |  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:      127940.0 ave      127940 max      127940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127940
Ave neighs/atom = 63.970000
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 = 293.321914027374, Press = -1.97383432233629
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   -8044.9632   -8044.9632   -8120.9292   -8120.9292    293.99631    293.99631    24175.857    24175.857   -1020.7412   -1020.7412 
   25000   -8050.0806   -8050.0806   -8124.0114   -8124.0114    286.11977    286.11977    24149.806    24149.806    265.48425    265.48425 
Loop time of 25.2575 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.421 ns/day, 7.016 hours/ns, 39.592 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    | 25.107     | 25.107     | 25.107     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028906   | 0.028906   | 0.028906   |   0.0 |  0.11
Output  | 6.39e-05   | 6.39e-05   | 6.39e-05   |   0.0 |  0.00
Modify  | 0.11008    | 0.11008    | 0.11008    |   0.0 |  0.44
Other   |            | 0.01129    |            |       |  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:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
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 = 293.315057126884, Press = 0.222349815794548
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   -8050.0806   -8050.0806   -8124.0114   -8124.0114    286.11977    286.11977    24149.806    24149.806    265.48425    265.48425 
   26000    -8045.322    -8045.322   -8121.9769   -8121.9769    296.66235    296.66235    24169.736    24169.736   -632.96031   -632.96031 
Loop time of 25.4261 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.398 ns/day, 7.063 hours/ns, 39.330 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    | 25.279     | 25.279     | 25.279     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046148   | 0.046148   | 0.046148   |   0.0 |  0.18
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.089841   | 0.089841   | 0.089841   |   0.0 |  0.35
Other   |            | 0.0111     |            |       |  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:      127956.0 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978000
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 = 293.174968968998, Press = -1.53544862856665
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    -8045.322    -8045.322   -8121.9769   -8121.9769    296.66235    296.66235    24169.736    24169.736   -632.96031   -632.96031 
   27000   -8047.4322   -8047.4322   -8124.1262   -8124.1262    296.81376    296.81376     24162.84     24162.84   -425.12978   -425.12978 
Loop time of 24.5344 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.522 ns/day, 6.815 hours/ns, 40.759 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    | 24.387     | 24.387     | 24.387     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026838   | 0.026838   | 0.026838   |   0.0 |  0.11
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.10987    | 0.10987    | 0.10987    |   0.0 |  0.45
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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
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
24160.8828960695

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0