# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 2.814778730273247*${_u_distance}
variable latticeconst_converted equal 2.814778730273247*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.81477873027325
Lattice spacing in x,y,z = 2.81478 2.81478 2.81478
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.1478 28.1478 28.1478)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000331879 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22301.4336151575    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*1*${_u_distance})
variable      V0_metal equal 22301.4336151575/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22301.4336151575*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22301.4336151575 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8163.9863   -8163.9863   -8244.9014   -8244.9014       313.15       313.15    22301.434    22301.434    3875.3106    3875.3106 
    1000   -8096.2674   -8096.2674   -8176.6605   -8176.6605    311.12984    311.12984    22480.722    22480.722    1.6166362    1.6166362 
Loop time of 22.8489 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.781 ns/day, 6.347 hours/ns, 43.766 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.62      | 22.62      | 22.62      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060686   | 0.060686   | 0.060686   |   0.0 |  0.27
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.15266    | 0.15266    | 0.15266    |   0.0 |  0.67
Other   |            | 0.01595    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8096.2674   -8096.2674   -8176.6605   -8176.6605    311.12984    311.12984    22480.722    22480.722    1.6166362    1.6166362 
    2000   -8088.0797   -8088.0797   -8169.7011   -8169.7011     315.8835     315.8835    22461.719    22461.719    4023.6805    4023.6805 
Loop time of 23.3072 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.707 ns/day, 6.474 hours/ns, 42.905 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.013     | 23.013     | 23.013     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059347   | 0.059347   | 0.059347   |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.2194     | 0.2194     | 0.2194     |   0.0 |  0.94
Other   |            | 0.01581    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333098 ave 333098 max 333098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333098
Ave neighs/atom = 166.549
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8088.0797   -8088.0797   -8169.7011   -8169.7011     315.8835     315.8835    22461.719    22461.719    4023.6805    4023.6805 
    3000   -8095.3297   -8095.3297   -8174.0864   -8174.0864    304.79665    304.79665    22499.904    22499.904   -2361.9397   -2361.9397 
Loop time of 22.988 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.758 ns/day, 6.386 hours/ns, 43.501 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.684     | 22.684     | 22.684     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059588   | 0.059588   | 0.059588   |   0.0 |  0.26
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.20943    | 0.20943    | 0.20943    |   0.0 |  0.91
Other   |            | 0.0354     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333256 ave 333256 max 333256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333256
Ave neighs/atom = 166.628
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8095.3297   -8095.3297   -8174.0864   -8174.0864    304.79665    304.79665    22499.904    22499.904   -2361.9397   -2361.9397 
    4000   -8091.0338   -8091.0338   -8171.1052   -8171.1052    309.88472    309.88472    22494.549    22494.549    559.22351    559.22351 
Loop time of 23.8338 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.625 ns/day, 6.621 hours/ns, 41.957 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.466     | 23.466     | 23.466     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059736   | 0.059736   | 0.059736   |   0.0 |  0.25
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.27276    | 0.27276    | 0.27276    |   0.0 |  1.14
Other   |            | 0.03548    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333158 ave 333158 max 333158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333158
Ave neighs/atom = 166.579
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8091.0338   -8091.0338   -8171.1052   -8171.1052    309.88472    309.88472    22494.549    22494.549    559.22351    559.22351 
    5000   -8089.1231   -8089.1231   -8171.6122   -8171.6122    319.24112    319.24112    22480.085    22480.085    1222.1884    1222.1884 
Loop time of 22.9245 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.769 ns/day, 6.368 hours/ns, 43.621 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.61      | 22.61      | 22.61      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039658   | 0.039658   | 0.039658   |   0.0 |  0.17
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26026    | 0.26026    | 0.26026    |   0.0 |  1.14
Other   |            | 0.01502    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  332910 ave 332910 max 332910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332910
Ave neighs/atom = 166.455
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 = 315.133306138739, Press = -833.967319746512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8089.1231   -8089.1231   -8171.6122   -8171.6122    319.24112    319.24112    22480.085    22480.085    1222.1884    1222.1884 
    6000   -8093.8012   -8093.8012   -8173.9013   -8173.9013    309.99588    309.99588    22494.633    22494.633    573.68962    573.68962 
Loop time of 22.1106 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.908 ns/day, 6.142 hours/ns, 45.227 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.882     | 21.882     | 21.882     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098892   | 0.098892   | 0.098892   |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11471    | 0.11471    | 0.11471    |   0.0 |  0.52
Other   |            | 0.01472    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  332942 ave 332942 max 332942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332942
Ave neighs/atom = 166.471
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 = 315.490096396201, Press = 4.25565367134441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8093.8012   -8093.8012   -8173.9013   -8173.9013    309.99588    309.99588    22494.633    22494.633    573.68962    573.68962 
    7000   -8089.9092   -8089.9092   -8171.6895   -8171.6895    316.49823    316.49823    22485.359    22485.359    888.96721    888.96721 
Loop time of 23.0787 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.744 ns/day, 6.411 hours/ns, 43.330 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.848     | 22.848     | 22.848     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079621   | 0.079621   | 0.079621   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13591    | 0.13591    | 0.13591    |   0.0 |  0.59
Other   |            | 0.01485    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  332980 ave 332980 max 332980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332980
Ave neighs/atom = 166.49
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 = 314.397528874601, Press = -30.7963755957772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8089.9092   -8089.9092   -8171.6895   -8171.6895    316.49823    316.49823    22485.359    22485.359    888.96721    888.96721 
    8000   -8092.3709   -8092.3709   -8174.2109   -8174.2109     316.7295     316.7295    22506.406    22506.406   -1789.3918   -1789.3918 
Loop time of 22.7974 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.790 ns/day, 6.333 hours/ns, 43.865 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.42      | 22.42      | 22.42      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13348    | 0.13348    | 0.13348    |   0.0 |  0.59
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.22882    | 0.22882    | 0.22882    |   0.0 |  1.00
Other   |            | 0.01474    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333016 ave 333016 max 333016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333016
Ave neighs/atom = 166.508
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 = 314.957605549045, Press = -52.2897386626106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8092.3709   -8092.3709   -8174.2109   -8174.2109     316.7295     316.7295    22506.406    22506.406   -1789.3918   -1789.3918 
    9000   -8091.4194   -8091.4194   -8173.9552   -8173.9552    319.42226    319.42226    22459.415    22459.415    2966.2786    2966.2786 
Loop time of 22.9904 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.758 ns/day, 6.386 hours/ns, 43.496 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.624     | 22.624     | 22.624     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078682   | 0.078682   | 0.078682   |   0.0 |  0.34
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.25298    | 0.25298    | 0.25298    |   0.0 |  1.10
Other   |            | 0.03518    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333024 ave 333024 max 333024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333024
Ave neighs/atom = 166.512
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 = 314.545867391578, Press = 4.67688324015782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8091.4194   -8091.4194   -8173.9552   -8173.9552    319.42226    319.42226    22459.415    22459.415    2966.2786    2966.2786 
   10000   -8096.2823   -8096.2823   -8175.9464   -8175.9464    308.30825    308.30825    22482.861    22482.861   -376.00989   -376.00989 
Loop time of 22.9893 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.758 ns/day, 6.386 hours/ns, 43.499 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.769     | 22.769     | 22.769     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039803   | 0.039803   | 0.039803   |   0.0 |  0.17
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.1348     | 0.1348     | 0.1348     |   0.0 |  0.59
Other   |            | 0.0453     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333418 ave 333418 max 333418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333418
Ave neighs/atom = 166.709
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 = 313.980796855468, Press = -6.08288377772943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8096.2823   -8096.2823   -8175.9464   -8175.9464    308.30825    308.30825    22482.861    22482.861   -376.00989   -376.00989 
   11000   -8092.3171   -8092.3171   -8173.2024   -8173.2024    313.03441    313.03441    22496.083    22496.083   -202.92561   -202.92561 
Loop time of 22.3016 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.874 ns/day, 6.195 hours/ns, 44.840 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.023     | 22.023     | 22.023     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058647   | 0.058647   | 0.058647   |   0.0 |  0.26
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2053     | 0.2053     | 0.2053     |   0.0 |  0.92
Other   |            | 0.01453    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333170 ave 333170 max 333170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333170
Ave neighs/atom = 166.585
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 = 313.94384479017, Press = -13.4300752705682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8092.3171   -8092.3171   -8173.2024   -8173.2024    313.03441    313.03441    22496.083    22496.083   -202.92561   -202.92561 
   12000    -8091.784    -8091.784    -8173.557    -8173.557    316.47018    316.47018    22459.835    22459.835    2199.7452    2199.7452 
Loop time of 22.3927 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.858 ns/day, 6.220 hours/ns, 44.657 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.063     | 22.063     | 22.063     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1388     | 0.1388     | 0.1388     |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17519    | 0.17519    | 0.17519    |   0.0 |  0.78
Other   |            | 0.01523    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333076 ave 333076 max 333076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333076
Ave neighs/atom = 166.538
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 = 314.015666373848, Press = -8.4200601194874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8091.784    -8091.784    -8173.557    -8173.557    316.47018    316.47018    22459.835    22459.835    2199.7452    2199.7452 
   13000   -8093.0546   -8093.0546   -8172.8141   -8172.8141    308.67761    308.67761    22502.759    22502.759   -865.68906   -865.68906 
Loop time of 22.3714 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.862 ns/day, 6.214 hours/ns, 44.700 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.023     | 22.023     | 22.023     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098949   | 0.098949   | 0.098949   |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21513    | 0.21513    | 0.21513    |   0.0 |  0.96
Other   |            | 0.03481    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333268 ave 333268 max 333268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333268
Ave neighs/atom = 166.634
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 = 314.283683648561, Press = -3.23037376642518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8093.0546   -8093.0546   -8172.8141   -8172.8141    308.67761    308.67761    22502.759    22502.759   -865.68906   -865.68906 
   14000   -8091.4145   -8091.4145   -8172.7267   -8172.7267     314.6865     314.6865    22481.335    22481.335    1446.6482    1446.6482 
Loop time of 19.5125 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.428 ns/day, 5.420 hours/ns, 51.249 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.22      | 19.22      | 19.22      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059878   | 0.059878   | 0.059878   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21773    | 0.21773    | 0.21773    |   0.0 |  1.12
Other   |            | 0.01476    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333022 ave 333022 max 333022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333022
Ave neighs/atom = 166.511
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 = 314.22805474773, Press = -15.1675946259438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8091.4145   -8091.4145   -8172.7267   -8172.7267     314.6865     314.6865    22481.335    22481.335    1446.6482    1446.6482 
   15000   -8093.8343   -8093.8343   -8173.8681   -8173.8681    309.73905    309.73905    22478.466    22478.466    1147.6123    1147.6123 
Loop time of 21.1497 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.085 ns/day, 5.875 hours/ns, 47.282 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.902     | 20.902     | 20.902     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078752   | 0.078752   | 0.078752   |   0.0 |  0.37
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13452    | 0.13452    | 0.13452    |   0.0 |  0.64
Other   |            | 0.03479    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333044 ave 333044 max 333044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333044
Ave neighs/atom = 166.522
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 = 314.065007909217, Press = -2.06719240624166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8093.8343   -8093.8343   -8173.8681   -8173.8681    309.73905    309.73905    22478.466    22478.466    1147.6123    1147.6123 
   16000   -8092.1749   -8092.1749   -8172.5665   -8172.5665    311.12388    311.12388     22529.62     22529.62   -4298.6606   -4298.6606 
Loop time of 19.4608 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.440 ns/day, 5.406 hours/ns, 51.385 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.188     | 19.188     | 19.188     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059263   | 0.059263   | 0.059263   |   0.0 |  0.30
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19881    | 0.19881    | 0.19881    |   0.0 |  1.02
Other   |            | 0.01442    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333556 ave 333556 max 333556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333556
Ave neighs/atom = 166.778
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 = 313.997392569505, Press = -5.30948774598956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8092.1749   -8092.1749   -8172.5665   -8172.5665    311.12388    311.12388     22529.62     22529.62   -4298.6606   -4298.6606 
   17000   -8092.3948   -8092.3948   -8172.4169   -8172.4169    309.69352    309.69352    22457.487    22457.487    3678.7604    3678.7604 
Loop time of 19.3101 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.474 ns/day, 5.364 hours/ns, 51.786 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.023     | 19.023     | 19.023     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11673    | 0.11673    | 0.11673    |   0.0 |  0.60
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15488    | 0.15488    | 0.15488    |   0.0 |  0.80
Other   |            | 0.01537    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  332902 ave 332902 max 332902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332902
Ave neighs/atom = 166.451
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 = 313.796838096211, Press = -1.52858554680038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8092.3948   -8092.3948   -8172.4169   -8172.4169    309.69352    309.69352    22457.487    22457.487    3678.7604    3678.7604 
   18000    -8092.692    -8092.692   -8173.1647   -8173.1647    311.43763    311.43763     22487.44     22487.44   -151.69861   -151.69861 
Loop time of 21.211 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.073 ns/day, 5.892 hours/ns, 47.145 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.923     | 20.923     | 20.923     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078296   | 0.078296   | 0.078296   |   0.0 |  0.37
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17484    | 0.17484    | 0.17484    |   0.0 |  0.82
Other   |            | 0.03492    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333204 ave 333204 max 333204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333204
Ave neighs/atom = 166.602
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 = 313.646919176543, Press = -8.59922497653819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8092.692    -8092.692   -8173.1647   -8173.1647    311.43763    311.43763     22487.44     22487.44   -151.69861   -151.69861 
   19000   -8090.2435   -8090.2435   -8174.1246   -8174.1246    324.62872    324.62872    22484.001    22484.001     1158.015     1158.015 
Loop time of 19.0741 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.530 ns/day, 5.298 hours/ns, 52.427 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.778     | 18.778     | 18.778     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05791    | 0.05791    | 0.05791    |   0.0 |  0.30
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22297    | 0.22297    | 0.22297    |   0.0 |  1.17
Other   |            | 0.01471    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333202 ave 333202 max 333202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333202
Ave neighs/atom = 166.601
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 = 313.48064685187, Press = -1.48960620970918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8090.2435   -8090.2435   -8174.1246   -8174.1246    324.62872    324.62872    22484.001    22484.001     1158.015     1158.015 
   20000   -8095.7509   -8095.7509   -8174.1441   -8174.1441     303.3896     303.3896    22497.021    22497.021   -1096.1449   -1096.1449 
Loop time of 15.5405 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.560 ns/day, 4.317 hours/ns, 64.348 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.331     | 15.331     | 15.331     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039021   | 0.039021   | 0.039021   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.094869   | 0.094869   | 0.094869   |   0.0 |  0.61
Other   |            | 0.07513    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333132 ave 333132 max 333132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333132
Ave neighs/atom = 166.566
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 = 313.355953053593, Press = -5.09098432939722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8095.7509   -8095.7509   -8174.1441   -8174.1441     303.3896     303.3896    22497.021    22497.021   -1096.1449   -1096.1449 
   21000   -8093.4134   -8093.4134   -8174.6871   -8174.6871    314.53776    314.53776    22446.971    22446.971    3685.5178    3685.5178 
Loop time of 15.2266 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.674 ns/day, 4.230 hours/ns, 65.675 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.017     | 15.017     | 15.017     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0806     | 0.0806     | 0.0806     |   0.0 |  0.53
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.11422    | 0.11422    | 0.11422    |   0.0 |  0.75
Other   |            | 0.01457    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333142 ave 333142 max 333142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333142
Ave neighs/atom = 166.571
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 = 313.275470427075, Press = 2.79071702299915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8093.4134   -8093.4134   -8174.6871   -8174.6871    314.53776    314.53776    22446.971    22446.971    3685.5178    3685.5178 
   22000   -8090.7103   -8090.7103   -8169.8679   -8169.8679    306.34803    306.34803    22532.274    22532.274   -2343.7177   -2343.7177 
Loop time of 14.9364 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.785 ns/day, 4.149 hours/ns, 66.950 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.75      | 14.75      | 14.75      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057811   | 0.057811   | 0.057811   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.11386    | 0.11386    | 0.11386    |   0.0 |  0.76
Other   |            | 0.01489    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333366 ave 333366 max 333366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333366
Ave neighs/atom = 166.683
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 = 313.281602154178, Press = 2.68682930696421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8090.7103   -8090.7103   -8169.8679   -8169.8679    306.34803    306.34803    22532.274    22532.274   -2343.7177   -2343.7177 
   23000   -8092.6814   -8092.6814   -8173.7568   -8173.7568    313.77001    313.77001    22483.926    22483.926    846.03497    846.03497 
Loop time of 15.9385 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.421 ns/day, 4.427 hours/ns, 62.741 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.749     | 15.749     | 15.749     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059324   | 0.059324   | 0.059324   |   0.0 |  0.37
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.11473    | 0.11473    | 0.11473    |   0.0 |  0.72
Other   |            | 0.015      |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  332740 ave 332740 max 332740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332740
Ave neighs/atom = 166.37
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 = 313.355708133671, Press = -3.52704879677196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8092.6814   -8092.6814   -8173.7568   -8173.7568    313.77001    313.77001    22483.926    22483.926    846.03497    846.03497 
   24000   -8093.4019   -8093.4019   -8174.6399   -8174.6399     314.3992     314.3992    22482.011    22482.011    481.15143    481.15143 
Loop time of 17.0309 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.073 ns/day, 4.731 hours/ns, 58.717 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.762     | 16.762     | 16.762     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059331   | 0.059331   | 0.059331   |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15435    | 0.15435    | 0.15435    |   0.0 |  0.91
Other   |            | 0.05508    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333244 ave 333244 max 333244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333244
Ave neighs/atom = 166.622
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 = 313.457343897273, Press = 1.01665839421964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8093.4019   -8093.4019   -8174.6399   -8174.6399     314.3992     314.3992    22482.011    22482.011    481.15143    481.15143 
   25000   -8090.0869   -8090.0869   -8173.8347   -8173.8347    324.11254    324.11254    22487.791    22487.791   -19.302802   -19.302802 
Loop time of 15.6158 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.533 ns/day, 4.338 hours/ns, 64.038 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.467     | 15.467     | 15.467     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038284   | 0.038284   | 0.038284   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.095564   | 0.095564   | 0.095564   |   0.0 |  0.61
Other   |            | 0.01447    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333286 ave 333286 max 333286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333286
Ave neighs/atom = 166.643
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 = 313.42555860789, Press = -5.3470170188513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8090.0869   -8090.0869   -8173.8347   -8173.8347    324.11254    324.11254    22487.791    22487.791   -19.302802   -19.302802 
   26000   -8097.4222   -8097.4222   -8174.7212   -8174.7212    299.15497    299.15497    22468.973    22468.973    1233.5011    1233.5011 
Loop time of 15.6344 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.526 ns/day, 4.343 hours/ns, 63.961 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.387     | 15.387     | 15.387     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038361   | 0.038361   | 0.038361   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19444    | 0.19444    | 0.19444    |   0.0 |  1.24
Other   |            | 0.01471    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333058 ave 333058 max 333058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333058
Ave neighs/atom = 166.529
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 = 313.345941723725, Press = -4.97964458364011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8097.4222   -8097.4222   -8174.7212   -8174.7212    299.15497    299.15497    22468.973    22468.973    1233.5011    1233.5011 
   27000   -8090.9619   -8090.9619   -8172.7395   -8172.7395    316.48783    316.48783    22470.318    22470.318    2378.8447    2378.8447 
Loop time of 16.1223 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.359 ns/day, 4.478 hours/ns, 62.026 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.835     | 15.835     | 15.835     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05816    | 0.05816    | 0.05816    |   0.0 |  0.36
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.21438    | 0.21438    | 0.21438    |   0.0 |  1.33
Other   |            | 0.01442    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333388 ave 333388 max 333388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333388
Ave neighs/atom = 166.694
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 = 313.313733509265, Press = -2.00616734850519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8090.9619   -8090.9619   -8172.7395   -8172.7395    316.48783    316.48783    22470.318    22470.318    2378.8447    2378.8447 
   28000   -8091.0195   -8091.0195   -8172.4897   -8172.4897    315.29816    315.29816    22485.909    22485.909    509.10829    509.10829 
Loop time of 17.3626 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.976 ns/day, 4.823 hours/ns, 57.595 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.136     | 17.136     | 17.136     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057904   | 0.057904   | 0.057904   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15376    | 0.15376    | 0.15376    |   0.0 |  0.89
Other   |            | 0.01448    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333336 ave 333336 max 333336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333336
Ave neighs/atom = 166.668
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 = 313.249671041614, Press = 0.838295243753787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8091.0195   -8091.0195   -8172.4897   -8172.4897    315.29816    315.29816    22485.909    22485.909    509.10829    509.10829 
   29000   -8095.7975   -8095.7975   -8175.3212   -8175.3212    307.76501    307.76501    22509.241    22509.241   -2292.6242   -2292.6242 
Loop time of 14.1654 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.099 ns/day, 3.935 hours/ns, 70.595 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    | 13.99      | 13.99      | 13.99      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040278   | 0.040278   | 0.040278   |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.11933    | 0.11933    | 0.11933    |   0.0 |  0.84
Other   |            | 0.01589    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333000 ave 333000 max 333000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333000
Ave neighs/atom = 166.5
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 = 313.154532587072, Press = -1.26205209518143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8095.7975   -8095.7975   -8175.3212   -8175.3212    307.76501    307.76501    22509.241    22509.241   -2292.6242   -2292.6242 
   30000    -8090.538    -8090.538   -8174.2474   -8174.2474    323.96392    323.96392    22473.521    22473.521     844.3474     844.3474 
Loop time of 16.4231 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.261 ns/day, 4.562 hours/ns, 60.890 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.207     | 16.207     | 16.207     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081742   | 0.081742   | 0.081742   |   0.0 |  0.50
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11848    | 0.11848    | 0.11848    |   0.0 |  0.72
Other   |            | 0.01548    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333038 ave 333038 max 333038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333038
Ave neighs/atom = 166.519
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 = 313.041125132428, Press = -4.09241280984444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -8090.538    -8090.538   -8174.2474   -8174.2474    323.96392    323.96392    22473.521    22473.521     844.3474     844.3474 
   31000   -8090.3757   -8090.3757   -8173.6041   -8173.6041    322.10239    322.10239    22454.461    22454.461     3334.788     3334.788 
Loop time of 14.1123 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.122 ns/day, 3.920 hours/ns, 70.860 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.903     | 13.903     | 13.903     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039067   | 0.039067   | 0.039067   |   0.0 |  0.28
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.155      | 0.155      | 0.155      |   0.0 |  1.10
Other   |            | 0.01484    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333350 ave 333350 max 333350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333350
Ave neighs/atom = 166.675
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 = 313.050584437182, Press = -0.428565872070713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8090.3757   -8090.3757   -8173.6041   -8173.6041    322.10239    322.10239    22454.461    22454.461     3334.788     3334.788 
   32000   -8093.1555   -8093.1555   -8171.8798   -8171.8798    304.67115    304.67115    22500.156    22500.156   -478.82393   -478.82393 
Loop time of 15.4856 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.579 ns/day, 4.302 hours/ns, 64.576 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.252     | 15.252     | 15.252     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039103   | 0.039103   | 0.039103   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17905    | 0.17905    | 0.17905    |   0.0 |  1.16
Other   |            | 0.01555    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  333352 ave 333352 max 333352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 333352
Ave neighs/atom = 166.676
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
22490.3429239335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0