# 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 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000
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 (33.250000 33.250000 33.250000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58636.218   -58636.218       -58960       -58960       313.15       313.15    36759.953    36759.953    9408.0488    9408.0488 
    1000   -58302.132   -58302.132   -58640.796   -58640.796     327.5433     327.5433    37428.596    37428.596   -3562.2764   -3562.2764 
Loop time of 54.0716 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.598 ns/day, 15.020 hours/ns, 18.494 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.664     | 53.664     | 53.664     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07438    | 0.07438    | 0.07438    |   0.0 |  0.14
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.29835    | 0.29835    | 0.29835    |   0.0 |  0.55
Other   |            | 0.03503    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58302.132   -58302.132   -58640.796   -58640.796     327.5433     327.5433    37428.596    37428.596   -3562.2764   -3562.2764 
    2000   -58330.522   -58330.522   -58646.592   -58646.592    305.69061    305.69061    37365.848    37365.848    1389.0992    1389.0992 
Loop time of 50.6616 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.705 ns/day, 14.073 hours/ns, 19.739 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.272     | 50.272     | 50.272     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064769   | 0.064769   | 0.064769   |   0.0 |  0.13
Output  | 5.18e-05   | 5.18e-05   | 5.18e-05   |   0.0 |  0.00
Modify  | 0.29169    | 0.29169    | 0.29169    |   0.0 |  0.58
Other   |            | 0.03355    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9344.00 ave        9344 max        9344 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:      917988.0 ave      917988 max      917988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 917988
Ave neighs/atom = 114.74850
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58330.522   -58330.522   -58646.592   -58646.592    305.69061    305.69061    37365.848    37365.848    1389.0992    1389.0992 
    3000   -58323.412   -58323.412   -58645.797   -58645.797    311.79867    311.79867    37381.728    37381.728   -174.06029   -174.06029 
Loop time of 53.3089 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.621 ns/day, 14.808 hours/ns, 18.759 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.906     | 52.906     | 52.906     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066769   | 0.066769   | 0.066769   |   0.0 |  0.13
Output  | 6.27e-05   | 6.27e-05   | 6.27e-05   |   0.0 |  0.00
Modify  | 0.30163    | 0.30163    | 0.30163    |   0.0 |  0.57
Other   |            | 0.03466    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9474.00 ave        9474 max        9474 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:      919416.0 ave      919416 max      919416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919416
Ave neighs/atom = 114.92700
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58323.412   -58323.412   -58645.797   -58645.797    311.79867    311.79867    37381.728    37381.728   -174.06029   -174.06029 
    4000   -58318.132   -58318.132   -58643.262   -58643.262    314.45376    314.45376    37376.738    37376.738    737.68046    737.68046 
Loop time of 50.6384 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.706 ns/day, 14.066 hours/ns, 19.748 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.249     | 50.249     | 50.249     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064861   | 0.064861   | 0.064861   |   0.0 |  0.13
Output  | 5.09e-05   | 5.09e-05   | 5.09e-05   |   0.0 |  0.00
Modify  | 0.29114    | 0.29114    | 0.29114    |   0.0 |  0.57
Other   |            | 0.03345    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9437.00 ave        9437 max        9437 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:      919856.0 ave      919856 max      919856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919856
Ave neighs/atom = 114.98200
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58318.132   -58318.132   -58643.262   -58643.262    314.45376    314.45376    37376.738    37376.738    737.68046    737.68046 
    5000   -58329.091   -58329.091   -58651.923   -58651.923    312.23083    312.23083     37358.06     37358.06    1270.4376    1270.4376 
Loop time of 51.1773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.787     | 50.787     | 50.787     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064414   | 0.064414   | 0.064414   |   0.0 |  0.13
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.29235    | 0.29235    | 0.29235    |   0.0 |  0.57
Other   |            | 0.03357    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9431.00 ave        9431 max        9431 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:      919808.0 ave      919808 max      919808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919808
Ave neighs/atom = 114.97600
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 = 310.411104552735, Press = 660.48066478915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58329.091   -58329.091   -58651.923   -58651.923    312.23083    312.23083     37358.06     37358.06    1270.4376    1270.4376 
    6000   -58317.804   -58317.804   -58642.175   -58642.175    313.71933    313.71933    37396.075    37396.075   -741.04097   -741.04097 
Loop time of 54.6457 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.201     | 54.201     | 54.201     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070369   | 0.070369   | 0.070369   |   0.0 |  0.13
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.33545    | 0.33545    | 0.33545    |   0.0 |  0.61
Other   |            | 0.03847    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9481.00 ave        9481 max        9481 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:      920922.0 ave      920922 max      920922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920922
Ave neighs/atom = 115.11525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952164384946, Press = 11.1625277361274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58317.804   -58317.804   -58642.175   -58642.175    313.71933    313.71933    37396.075    37396.075   -741.04097   -741.04097 
    7000   -58326.469   -58326.469   -58645.681   -58645.681    308.72972    308.72972    37373.423    37373.423    629.25005    629.25005 
Loop time of 52.2715 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.653 ns/day, 14.520 hours/ns, 19.131 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.87      | 51.87      | 51.87      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065215   | 0.065215   | 0.065215   |   0.0 |  0.12
Output  | 4.18e-05   | 4.18e-05   | 4.18e-05   |   0.0 |  0.00
Modify  | 0.30253    | 0.30253    | 0.30253    |   0.0 |  0.58
Other   |            | 0.03378    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9387.00 ave        9387 max        9387 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:      918872.0 ave      918872 max      918872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918872
Ave neighs/atom = 114.85900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.912695416137, Press = 6.2125544798048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58326.469   -58326.469   -58645.681   -58645.681    308.72972    308.72972    37373.423    37373.423    629.25005    629.25005 
    8000    -58323.35    -58323.35   -58646.973   -58646.973    312.99681    312.99681    37404.116    37404.116    -2336.084    -2336.084 
Loop time of 50.5288 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.710 ns/day, 14.036 hours/ns, 19.791 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.132     | 50.132     | 50.132     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064798   | 0.064798   | 0.064798   |   0.0 |  0.13
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.29879    | 0.29879    | 0.29879    |   0.0 |  0.59
Other   |            | 0.03315    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9378.00 ave        9378 max        9378 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:      919542.0 ave      919542 max      919542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919542
Ave neighs/atom = 114.94275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.13391644822, Press = 23.5599590874857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58323.35    -58323.35   -58646.973   -58646.973    312.99681    312.99681    37404.116    37404.116    -2336.084    -2336.084 
    9000   -58320.302   -58320.302    -58647.46    -58647.46    316.41445    316.41445    37354.936    37354.936    2471.3387    2471.3387 
Loop time of 50.5402 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.710 ns/day, 14.039 hours/ns, 19.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.146     | 50.146     | 50.146     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064268   | 0.064268   | 0.064268   |   0.0 |  0.13
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.29714    | 0.29714    | 0.29714    |   0.0 |  0.59
Other   |            | 0.033      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9384.00 ave        9384 max        9384 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:      918780.0 ave      918780 max      918780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918780
Ave neighs/atom = 114.84750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012978144343, Press = -31.0568198641576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58320.302   -58320.302    -58647.46    -58647.46    316.41445    316.41445    37354.936    37354.936    2471.3387    2471.3387 
   10000   -58328.405   -58328.405   -58649.374   -58649.374    310.42896    310.42896    37375.808    37375.808   -158.28455   -158.28455 
Loop time of 48.8756 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.768 ns/day, 13.577 hours/ns, 20.460 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.49      | 48.49      | 48.49      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061921   | 0.061921   | 0.061921   |   0.0 |  0.13
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.29117    | 0.29117    | 0.29117    |   0.0 |  0.60
Other   |            | 0.03229    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9435.00 ave        9435 max        9435 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:      921040.0 ave      921040 max      921040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921040
Ave neighs/atom = 115.13000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.067625788615, Press = 25.1585867013808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58328.405   -58328.405   -58649.374   -58649.374    310.42896    310.42896    37375.808    37375.808   -158.28455   -158.28455 
   11000   -58320.514   -58320.514   -58644.799   -58644.799    313.63664    313.63664    37388.541    37388.541   -195.72819   -195.72819 
Loop time of 76.4242 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.131 ns/day, 21.229 hours/ns, 13.085 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.837     | 75.837     | 75.837     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072794   | 0.072794   | 0.072794   |   0.0 |  0.10
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.45745    | 0.45745    | 0.45745    |   0.0 |  0.60
Other   |            | 0.05691    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9432.00 ave        9432 max        9432 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:      920126.0 ave      920126 max      920126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920126
Ave neighs/atom = 115.01575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.98455267368, Press = 4.08817130262851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58320.514   -58320.514   -58644.799   -58644.799    313.63664    313.63664    37388.541    37388.541   -195.72819   -195.72819 
   12000   -58319.103   -58319.103   -58646.505   -58646.505      316.651      316.651    37372.068    37372.068    668.80065    668.80065 
Loop time of 64.157 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.347 ns/day, 17.821 hours/ns, 15.587 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    | 63.692     | 63.692     | 63.692     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10809    | 0.10809    | 0.10809    |   0.0 |  0.17
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.32078    | 0.32078    | 0.32078    |   0.0 |  0.50
Other   |            | 0.03595    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9361.00 ave        9361 max        9361 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:      918978.0 ave      918978 max      918978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918978
Ave neighs/atom = 114.87225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.886597887894, Press = 10.0778445195995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58319.103   -58319.103   -58646.505   -58646.505      316.651      316.651    37372.068    37372.068    668.80065    668.80065 
   13000   -58325.081   -58325.081   -58647.843   -58647.843    312.16278    312.16278    37395.644    37395.644   -1470.7457   -1470.7457 
Loop time of 65.1469 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.326 ns/day, 18.096 hours/ns, 15.350 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.694     | 64.694     | 64.694     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07111    | 0.07111    | 0.07111    |   0.0 |  0.11
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.34592    | 0.34592    | 0.34592    |   0.0 |  0.53
Other   |            | 0.03631    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9386.00 ave        9386 max        9386 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:      919942.0 ave      919942 max      919942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919942
Ave neighs/atom = 114.99275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.053329543264, Press = -2.61125290907213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58325.081   -58325.081   -58647.843   -58647.843    312.16278    312.16278    37395.644    37395.644   -1470.7457   -1470.7457 
   14000   -58320.804   -58320.804   -58642.714   -58642.714    311.34007    311.34007    37341.712    37341.712    4048.0082    4048.0082 
Loop time of 92.8902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.930 ns/day, 25.803 hours/ns, 10.765 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.128     | 92.128     | 92.128     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13067    | 0.13067    | 0.13067    |   0.0 |  0.14
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.5753     | 0.5753     | 0.5753     |   0.0 |  0.62
Other   |            | 0.05615    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9396.00 ave        9396 max        9396 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:      918976.0 ave      918976 max      918976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918976
Ave neighs/atom = 114.87200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201926984966, Press = 5.81694354964259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58320.804   -58320.804   -58642.714   -58642.714    311.34007    311.34007    37341.712    37341.712    4048.0082    4048.0082 
   15000   -58319.534   -58319.534   -58640.894   -58640.894    310.80791    310.80791    37417.533    37417.533   -3443.7264   -3443.7264 
Loop time of 113.713 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.760 ns/day, 31.587 hours/ns, 8.794 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.99     | 112.99     | 112.99     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11665    | 0.11665    | 0.11665    |   0.0 |  0.10
Output  | 5.3e-05    | 5.3e-05    | 5.3e-05    |   0.0 |  0.00
Modify  | 0.52618    | 0.52618    | 0.52618    |   0.0 |  0.46
Other   |            | 0.08345    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9457.00 ave        9457 max        9457 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:      920594.0 ave      920594 max      920594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920594
Ave neighs/atom = 115.07425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.184631284194, Press = 1.88147226812507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58319.534   -58319.534   -58640.894   -58640.894    310.80791    310.80791    37417.533    37417.533   -3443.7264   -3443.7264 
   16000    -58326.62    -58326.62   -58645.789   -58645.789    308.68821    308.68821    37353.033    37353.033    3141.6414    3141.6414 
Loop time of 112.507 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.768 ns/day, 31.252 hours/ns, 8.888 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.54     | 111.54     | 111.54     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085157   | 0.085157   | 0.085157   |   0.0 |  0.08
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.77202    | 0.77202    | 0.77202    |   0.0 |  0.69
Other   |            | 0.1051     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9361.00 ave        9361 max        9361 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:      918390.0 ave      918390 max      918390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 918390
Ave neighs/atom = 114.79875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.048725036571, Press = 1.42209793279184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58326.62    -58326.62   -58645.789   -58645.789    308.68821    308.68821    37353.033    37353.033    3141.6414    3141.6414 
   17000   -58325.495   -58325.495   -58648.137   -58648.137    312.04735    312.04735    37389.307    37389.307   -986.22394   -986.22394 
Loop time of 108.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.794 ns/day, 30.242 hours/ns, 9.185 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.18     | 108.18     | 108.18     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10613    | 0.10613    | 0.10613    |   0.0 |  0.10
Output  | 6.24e-05   | 6.24e-05   | 6.24e-05   |   0.0 |  0.00
Modify  | 0.53138    | 0.53138    | 0.53138    |   0.0 |  0.49
Other   |            | 0.05665    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9418.00 ave        9418 max        9418 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:      920414.0 ave      920414 max      920414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920414
Ave neighs/atom = 115.05175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.034541638605, Press = 3.78567051410616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58325.495   -58325.495   -58648.137   -58648.137    312.04735    312.04735    37389.307    37389.307   -986.22394   -986.22394 
   18000   -58321.157   -58321.157   -58643.502   -58643.502    311.75966    311.75966      37370.6      37370.6     1064.283     1064.283 
Loop time of 104.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.825 ns/day, 29.099 hours/ns, 9.546 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.02     | 104.02     | 104.02     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085662   | 0.085662   | 0.085662   |   0.0 |  0.08
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.56527    | 0.56527    | 0.56527    |   0.0 |  0.54
Other   |            | 0.08161    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9338.00 ave        9338 max        9338 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:      919456.0 ave      919456 max      919456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919456
Ave neighs/atom = 114.93200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.906754252109, Press = -2.78729708096825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58321.157   -58321.157   -58643.502   -58643.502    311.75966    311.75966      37370.6      37370.6     1064.283     1064.283 
   19000   -58324.803   -58324.803    -58648.56    -58648.56    313.12632    313.12632    37376.253    37376.253    -26.16152    -26.16152 
Loop time of 108.847 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.794 ns/day, 30.235 hours/ns, 9.187 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.95     | 107.95     | 107.95     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15857    | 0.15857    | 0.15857    |   0.0 |  0.15
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.65268    | 0.65268    | 0.65268    |   0.0 |  0.60
Other   |            | 0.08281    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9446.00 ave        9446 max        9446 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:      920088.0 ave      920088 max      920088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920088
Ave neighs/atom = 115.01100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.951622355818, Press = 10.0515289238133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58324.803   -58324.803    -58648.56    -58648.56    313.12632    313.12632    37376.253    37376.253    -26.16152    -26.16152 
   20000   -58320.924   -58320.924   -58651.158   -58651.158    319.38952    319.38952    37404.296    37404.296   -2591.8626   -2591.8626 
Loop time of 108.149 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.799 ns/day, 30.041 hours/ns, 9.247 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.27     | 107.27     | 107.27     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11205    | 0.11205    | 0.11205    |   0.0 |  0.10
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.73595    | 0.73595    | 0.73595    |   0.0 |  0.68
Other   |            | 0.03577    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9391.00 ave        9391 max        9391 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:      920390.0 ave      920390 max      920390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920390
Ave neighs/atom = 115.04875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.062735121055, Press = -8.62678934333157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58320.924   -58320.924   -58651.158   -58651.158    319.38952    319.38952    37404.296    37404.296   -2591.8626   -2591.8626 
   21000   -58322.604   -58322.604   -58645.565   -58645.565    312.35598    312.35598    37366.089    37366.089    1369.2001    1369.2001 
Loop time of 108.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.795 ns/day, 30.201 hours/ns, 9.198 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.89     | 107.89     | 107.89     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067266   | 0.067266   | 0.067266   |   0.0 |  0.06
Output  | 0.0002563  | 0.0002563  | 0.0002563  |   0.0 |  0.00
Modify  | 0.68546    | 0.68546    | 0.68546    |   0.0 |  0.63
Other   |            | 0.08054    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9382.00 ave        9382 max        9382 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:      919350.0 ave      919350 max      919350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919350
Ave neighs/atom = 114.91875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.122207513854, Press = 5.84833732547383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58322.604   -58322.604   -58645.565   -58645.565    312.35598    312.35598    37366.089    37366.089    1369.2001    1369.2001 
   22000   -58328.162   -58328.162   -58650.146   -58650.146    311.41078    311.41078    37379.021    37379.021    -266.0093    -266.0093 
Loop time of 112.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.3      | 111.3      | 111.3      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21679    | 0.21679    | 0.21679    |   0.0 |  0.19
Output  | 0.0001508  | 0.0001508  | 0.0001508  |   0.0 |  0.00
Modify  | 0.55113    | 0.55113    | 0.55113    |   0.0 |  0.49
Other   |            | 0.09614    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9412.00 ave        9412 max        9412 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:      919974.0 ave      919974 max      919974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919974
Ave neighs/atom = 114.99675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.169812979629, Press = 2.19063383270432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58328.162   -58328.162   -58650.146   -58650.146    311.41078    311.41078    37379.021    37379.021    -266.0093    -266.0093 
   23000   -58323.345   -58323.345   -58649.472   -58649.472    315.41788    315.41788    37364.703    37364.703     1395.728     1395.728 
Loop time of 110.449 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.782 ns/day, 30.680 hours/ns, 9.054 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.62     | 109.62     | 109.62     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06566    | 0.06566    | 0.06566    |   0.0 |  0.06
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.71057    | 0.71057    | 0.71057    |   0.0 |  0.64
Other   |            | 0.05707    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9424.00 ave        9424 max        9424 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:      919606.0 ave      919606 max      919606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 919606
Ave neighs/atom = 114.95075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
37378.6297605824

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0