# 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 2.855258293449879*${_u_distance}
variable latticeconst_converted equal 2.855258293449879*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85525829344988
Lattice spacing in x,y,z = 2.85526 2.85526 2.85526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5526 28.5526 28.5526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000306129 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_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005
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 23277.4930155375    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23277.4930155375*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23277.4930155375 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 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   -8182.1177   -8182.1177   -8268.2007   -8268.2007       333.15       333.15    23277.493    23277.493    3950.0385    3950.0385 
    1000   -8093.1998   -8093.1998   -8180.4838   -8180.4838    337.79815    337.79815    23277.885    23277.885    467.41352    467.41352 
Loop time of 17.8996 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.827 ns/day, 4.972 hours/ns, 55.867 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.408     | 17.408     | 17.408     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098396   | 0.098396   | 0.098396   |   0.0 |  0.55
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.329      | 0.329      | 0.329      |   0.0 |  1.84
Other   |            | 0.06462    |            |       |  0.36

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   -8093.1998   -8093.1998   -8180.4838   -8180.4838    337.79815    337.79815    23277.885    23277.885    467.41352    467.41352 
    2000   -8091.2738   -8091.2738   -8182.3134   -8182.3134    352.33241    352.33241    23286.857    23286.857    22.120919    22.120919 
Loop time of 17.0696 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.062 ns/day, 4.742 hours/ns, 58.584 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.779     | 16.779     | 16.779     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038846   | 0.038846   | 0.038846   |   0.0 |  0.23
Output  | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 |   0.0 |  0.00
Modify  | 0.21789    | 0.21789    | 0.21789    |   0.0 |  1.28
Other   |            | 0.03404    |            |       |  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:  341688 ave 341688 max 341688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341688
Ave neighs/atom = 170.844
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   -8091.2738   -8091.2738   -8182.3134   -8182.3134    352.33241    352.33241    23286.857    23286.857    22.120919    22.120919 
    3000   -8094.5144   -8094.5144     -8182.67     -8182.67     341.1711     341.1711    23281.587    23281.587    719.15978    719.15978 
Loop time of 18.7937 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.597 ns/day, 5.220 hours/ns, 53.209 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.385     | 18.385     | 18.385     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075372   | 0.075372   | 0.075372   |   0.0 |  0.40
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.23847    | 0.23847    | 0.23847    |   0.0 |  1.27
Other   |            | 0.09437    |            |       |  0.50

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:  341172 ave 341172 max 341172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341172
Ave neighs/atom = 170.586
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   -8094.5144   -8094.5144     -8182.67     -8182.67     341.1711     341.1711    23281.587    23281.587    719.15978    719.15978 
    4000   -8090.6599   -8090.6599   -8177.6327   -8177.6327    336.59355    336.59355    23268.131    23268.131    1633.8751    1633.8751 
Loop time of 18.3541 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.707 ns/day, 5.098 hours/ns, 54.484 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.028     | 18.028     | 18.028     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11841    | 0.11841    | 0.11841    |   0.0 |  0.65
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.1831     | 0.1831     | 0.1831     |   0.0 |  1.00
Other   |            | 0.02452    |            |       |  0.13

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:  341082 ave 341082 max 341082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341082
Ave neighs/atom = 170.541
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   -8090.6599   -8090.6599   -8177.6327   -8177.6327    336.59355    336.59355    23268.131    23268.131    1633.8751    1633.8751 
    5000   -8094.7862   -8094.7862   -8179.1471   -8179.1471    326.48521    326.48521    23312.962    23312.962   -1512.7294   -1512.7294 
Loop time of 17.8957 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.467     | 17.467     | 17.467     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096046   | 0.096046   | 0.096046   |   0.0 |  0.54
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.31867    | 0.31867    | 0.31867    |   0.0 |  1.78
Other   |            | 0.01414    |            |       |  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:  341552 ave 341552 max 341552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341552
Ave neighs/atom = 170.776
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 = 332.364762225933, Press = -292.728299039964
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   -8094.7862   -8094.7862   -8179.1471   -8179.1471    326.48521    326.48521    23312.962    23312.962   -1512.7294   -1512.7294 
    6000   -8090.9014   -8090.9014   -8179.1051   -8179.1051    341.35743    341.35743    23281.739    23281.739    808.02585    808.02585 
Loop time of 17.6929 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.883 ns/day, 4.915 hours/ns, 56.520 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.379     | 17.379     | 17.379     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14759    | 0.14759    | 0.14759    |   0.0 |  0.83
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.13231    | 0.13231    | 0.13231    |   0.0 |  0.75
Other   |            | 0.03401    |            |       |  0.19

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:  340906 ave 340906 max 340906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340906
Ave neighs/atom = 170.453
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 = 331.013276107837, Press = 35.9972602729195
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   -8090.9014   -8090.9014   -8179.1051   -8179.1051    341.35743    341.35743    23281.739    23281.739    808.02585    808.02585 
    7000   -8090.3592   -8090.3592   -8176.2674   -8176.2674    332.47349    332.47349    23277.734    23277.734    939.14234    939.14234 
Loop time of 16.0964 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.368 ns/day, 4.471 hours/ns, 62.126 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.671     | 15.671     | 15.671     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09823    | 0.09823    | 0.09823    |   0.0 |  0.61
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27351    | 0.27351    | 0.27351    |   0.0 |  1.70
Other   |            | 0.05395    |            |       |  0.34

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:  341180 ave 341180 max 341180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341180
Ave neighs/atom = 170.59
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 = 332.397293479637, Press = -65.3155444252711
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   -8090.3592   -8090.3592   -8176.2674   -8176.2674    332.47349    332.47349    23277.734    23277.734    939.14234    939.14234 
    8000   -8093.3615   -8093.3615   -8179.1082   -8179.1082    331.84885    331.84885     23330.66     23330.66   -3186.0551   -3186.0551 
Loop time of 16.4396 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.256 ns/day, 4.567 hours/ns, 60.829 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.14      | 16.14      | 16.14      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080889   | 0.080889   | 0.080889   |   0.0 |  0.49
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.20473    | 0.20473    | 0.20473    |   0.0 |  1.25
Other   |            | 0.01421    |            |       |  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:  341528 ave 341528 max 341528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341528
Ave neighs/atom = 170.764
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 = 332.684326030207, Press = 4.78770203605072
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   -8093.3615   -8093.3615   -8179.1082   -8179.1082    331.84885    331.84885     23330.66     23330.66   -3186.0551   -3186.0551 
    9000   -8092.7954   -8092.7954   -8180.9406   -8180.9406    341.13082    341.13082    23267.934    23267.934     1438.625     1438.625 
Loop time of 19.2588 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.486 ns/day, 5.350 hours/ns, 51.924 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.913     | 18.913     | 18.913     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077998   | 0.077998   | 0.077998   |   0.0 |  0.40
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25339    | 0.25339    | 0.25339    |   0.0 |  1.32
Other   |            | 0.01411    |            |       |  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:  341046 ave 341046 max 341046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341046
Ave neighs/atom = 170.523
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 = 333.054984174391, Press = 4.4442004074406
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   -8092.7954   -8092.7954   -8180.9406   -8180.9406    341.13082    341.13082    23267.934    23267.934     1438.625     1438.625 
   10000     -8090.23     -8090.23   -8177.7294   -8177.7294    338.63174    338.63174    23302.879    23302.879   -995.18924   -995.18924 
Loop time of 21.7441 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.973 ns/day, 6.040 hours/ns, 45.990 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.404     | 21.404     | 21.404     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11762    | 0.11762    | 0.11762    |   0.0 |  0.54
Output  | 7.391e-05  | 7.391e-05  | 7.391e-05  |   0.0 |  0.00
Modify  | 0.20902    | 0.20902    | 0.20902    |   0.0 |  0.96
Other   |            | 0.01384    |            |       |  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:  341424 ave 341424 max 341424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341424
Ave neighs/atom = 170.712
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 = 333.580539056701, Press = -16.1265548137507
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     -8090.23     -8090.23   -8177.7294   -8177.7294    338.63174    338.63174    23302.879    23302.879   -995.18924   -995.18924 
   11000   -8094.2585   -8094.2585   -8179.3807   -8179.3807    329.43163    329.43163    23332.064    23332.064   -2887.2328   -2887.2328 
Loop time of 21.4155 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.034 ns/day, 5.949 hours/ns, 46.695 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.941     | 20.941     | 20.941     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1976     | 0.1976     | 0.1976     |   0.0 |  0.92
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20314    | 0.20314    | 0.20314    |   0.0 |  0.95
Other   |            | 0.0741     |            |       |  0.35

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:  341204 ave 341204 max 341204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341204
Ave neighs/atom = 170.602
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 = 333.630704882697, Press = 13.7347271064691
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   -8094.2585   -8094.2585   -8179.3807   -8179.3807    329.43163    329.43163    23332.064    23332.064   -2887.2328   -2887.2328 
   12000   -8094.9629   -8094.9629   -8180.1759   -8180.1759    329.78312    329.78312    23234.524    23234.524    3953.9776    3953.9776 
Loop time of 21.137 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.088 ns/day, 5.871 hours/ns, 47.310 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.762     | 20.762     | 20.762     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097724   | 0.097724   | 0.097724   |   0.0 |  0.46
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.26305    | 0.26305    | 0.26305    |   0.0 |  1.24
Other   |            | 0.01396    |            |       |  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:  340914 ave 340914 max 340914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340914
Ave neighs/atom = 170.457
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 = 333.607941273908, Press = -0.986586311880543
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   -8094.9629   -8094.9629   -8180.1759   -8180.1759    329.78312    329.78312    23234.524    23234.524    3953.9776    3953.9776 
   13000   -8090.5839   -8090.5839    -8179.054    -8179.054    342.38817    342.38817    23308.286    23308.286   -887.05955   -887.05955 
Loop time of 20.5499 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.204 ns/day, 5.708 hours/ns, 48.662 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.19      | 20.19      | 20.19      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073195   | 0.073195   | 0.073195   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23309    | 0.23309    | 0.23309    |   0.0 |  1.13
Other   |            | 0.05391    |            |       |  0.26

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:  341752 ave 341752 max 341752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341752
Ave neighs/atom = 170.876
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 = 333.362189737227, Press = -7.61161703283626
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   -8090.5839   -8090.5839    -8179.054    -8179.054    342.38817    342.38817    23308.286    23308.286   -887.05955   -887.05955 
   14000   -8095.0018   -8095.0018   -8180.1523   -8180.1523    329.54106    329.54106    23312.931    23312.931   -1454.7254   -1454.7254 
Loop time of 21.7566 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.971 ns/day, 6.043 hours/ns, 45.963 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.311     | 21.311     | 21.311     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097842   | 0.097842   | 0.097842   |   0.0 |  0.45
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.33353    | 0.33353    | 0.33353    |   0.0 |  1.53
Other   |            | 0.01394    |            |       |  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:  341078 ave 341078 max 341078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341078
Ave neighs/atom = 170.539
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 = 333.198953839738, Press = 4.06449839600489
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   -8095.0018   -8095.0018   -8180.1523   -8180.1523    329.54106    329.54106    23312.931    23312.931   -1454.7254   -1454.7254 
   15000   -8089.3127   -8089.3127   -8178.0626   -8178.0626    343.47155    343.47155    23278.609    23278.609    1434.3087    1434.3087 
Loop time of 21.6462 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.991 ns/day, 6.013 hours/ns, 46.197 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.235     | 21.235     | 21.235     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05967    | 0.05967    | 0.05967    |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31683    | 0.31683    | 0.31683    |   0.0 |  1.46
Other   |            | 0.03457    |            |       |  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:  341072 ave 341072 max 341072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341072
Ave neighs/atom = 170.536
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 = 333.357831122026, Press = 2.14593355871098
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   -8089.3127   -8089.3127   -8178.0626   -8178.0626    343.47155    343.47155    23278.609    23278.609    1434.3087    1434.3087 
   16000   -8092.5568   -8092.5568   -8175.9031   -8175.9031     322.5586     322.5586    23325.222    23325.222   -2249.4052   -2249.4052 
Loop time of 19.9948 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.321 ns/day, 5.554 hours/ns, 50.013 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.759     | 19.759     | 19.759     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067662   | 0.067662   | 0.067662   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.15391    | 0.15391    | 0.15391    |   0.0 |  0.77
Other   |            | 0.0138     |            |       |  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:  341396 ave 341396 max 341396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341396
Ave neighs/atom = 170.698
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 = 333.409644565193, Press = -4.93486026367513
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   -8092.5568   -8092.5568   -8175.9031   -8175.9031     322.5586     322.5586    23325.222    23325.222   -2249.4052   -2249.4052 
   17000   -8092.6526   -8092.6526   -8178.9635   -8178.9635    334.03221    334.03221    23297.266    23297.266    -379.7929    -379.7929 
Loop time of 25.657 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.368 ns/day, 7.127 hours/ns, 38.976 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.083     | 25.083     | 25.083     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12719    | 0.12719    | 0.12719    |   0.0 |  0.50
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40305    | 0.40305    | 0.40305    |   0.0 |  1.57
Other   |            | 0.04402    |            |       |  0.17

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:  341132 ave 341132 max 341132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341132
Ave neighs/atom = 170.566
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 = 333.465181813741, Press = 10.8935177363355
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   -8092.6526   -8092.6526   -8178.9635   -8178.9635    334.03221    334.03221    23297.266    23297.266    -379.7929    -379.7929 
   18000   -8094.8242   -8094.8242   -8182.3809   -8182.3809    338.85337    338.85337    23261.916    23261.916    2455.2518    2455.2518 
Loop time of 27.2206 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.174 ns/day, 7.561 hours/ns, 36.737 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.831     | 26.831     | 26.831     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13405    | 0.13405    | 0.13405    |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21204    | 0.21204    | 0.21204    |   0.0 |  0.78
Other   |            | 0.04392    |            |       |  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:  341082 ave 341082 max 341082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341082
Ave neighs/atom = 170.541
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 = 333.218265681884, Press = -3.07755928257969
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   -8094.8242   -8094.8242   -8182.3809   -8182.3809    338.85337    338.85337    23261.916    23261.916    2455.2518    2455.2518 
   19000   -8093.5112   -8093.5112    -8181.222    -8181.222    339.44962    339.44962    23335.114    23335.114   -3268.2265   -3268.2265 
Loop time of 26.6224 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.245 ns/day, 7.395 hours/ns, 37.562 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.178     | 26.178     | 26.178     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11744    | 0.11744    | 0.11744    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26276    | 0.26276    | 0.26276    |   0.0 |  0.99
Other   |            | 0.06405    |            |       |  0.24

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:  341368 ave 341368 max 341368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341368
Ave neighs/atom = 170.684
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 = 333.239282466017, Press = -1.65591664142565
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   -8093.5112   -8093.5112    -8181.222    -8181.222    339.44962    339.44962    23335.114    23335.114   -3268.2265   -3268.2265 
   20000   -8093.0063   -8093.0063   -8178.3319   -8178.3319    330.21892    330.21892    23278.471    23278.471    1151.9523    1151.9523 
Loop time of 26.73 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.232 ns/day, 7.425 hours/ns, 37.411 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.225     | 26.225     | 26.225     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097364   | 0.097364   | 0.097364   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35329    | 0.35329    | 0.35329    |   0.0 |  1.32
Other   |            | 0.05404    |            |       |  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:  340848 ave 340848 max 340848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340848
Ave neighs/atom = 170.424
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 = 333.258249971894, Press = 5.36462895976074
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   -8093.0063   -8093.0063   -8178.3319   -8178.3319    330.21892    330.21892    23278.471    23278.471    1151.9523    1151.9523 
   21000   -8091.6897   -8091.6897    -8179.256    -8179.256    338.89052    338.89052    23284.926    23284.926    554.87258    554.87258 
Loop time of 27.8919 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.098 ns/day, 7.748 hours/ns, 35.853 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.347     | 27.347     | 27.347     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13797    | 0.13797    | 0.13797    |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.39331    | 0.39331    | 0.39331    |   0.0 |  1.41
Other   |            | 0.01395    |            |       |  0.05

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:  341334 ave 341334 max 341334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341334
Ave neighs/atom = 170.667
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 = 333.221228741423, Press = -1.68177828165449
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   -8091.6897   -8091.6897    -8179.256    -8179.256    338.89052    338.89052    23284.926    23284.926    554.87258    554.87258 
   22000   -8094.8479   -8094.8479   -8181.8542   -8181.8542    336.72321    336.72321    23310.493    23310.493   -1326.7328   -1326.7328 
Loop time of 27.6238 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.128 ns/day, 7.673 hours/ns, 36.201 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.147     | 27.147     | 27.147     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15904    | 0.15904    | 0.15904    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30332    | 0.30332    | 0.30332    |   0.0 |  1.10
Other   |            | 0.01413    |            |       |  0.05

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:  341392 ave 341392 max 341392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341392
Ave neighs/atom = 170.696
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 = 333.361736874663, Press = 1.27769811681417
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   -8094.8479   -8094.8479   -8181.8542   -8181.8542    336.72321    336.72321    23310.493    23310.493   -1326.7328   -1326.7328 
   23000   -8092.1576   -8092.1576    -8178.361    -8178.361    333.61606    333.61606     23298.23     23298.23   -470.18494   -470.18494 
Loop time of 26.162 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.303 ns/day, 7.267 hours/ns, 38.223 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.818     | 25.818     | 25.818     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11984    | 0.11984    | 0.11984    |   0.0 |  0.46
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20948    | 0.20948    | 0.20948    |   0.0 |  0.80
Other   |            | 0.01455    |            |       |  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:  340950 ave 340950 max 340950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340950
Ave neighs/atom = 170.475
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 = 333.287788764073, Press = 1.09955125929191
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   -8092.1576   -8092.1576    -8178.361    -8178.361    333.61606    333.61606     23298.23     23298.23   -470.18494   -470.18494 
   24000   -8095.5937   -8095.5937   -8181.8995   -8181.8995    334.01238    334.01238    23274.119    23274.119     1251.074     1251.074 
Loop time of 25.7786 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.352 ns/day, 7.161 hours/ns, 38.792 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.271     | 25.271     | 25.271     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15829    | 0.15829    | 0.15829    |   0.0 |  0.61
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.30441    | 0.30441    | 0.30441    |   0.0 |  1.18
Other   |            | 0.04444    |            |       |  0.17

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:  341272 ave 341272 max 341272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341272
Ave neighs/atom = 170.636
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 = 333.163984370878, Press = 0.258359146861984
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   -8095.5937   -8095.5937   -8181.8995   -8181.8995    334.01238    334.01238    23274.119    23274.119     1251.074     1251.074 
   25000   -8093.9445   -8093.9445   -8176.4977   -8176.4977    319.48915    319.48915    23315.448    23315.448   -1677.4254   -1677.4254 
Loop time of 26.6864 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.238 ns/day, 7.413 hours/ns, 37.472 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.966     | 25.966     | 25.966     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2943     | 0.2943     | 0.2943     |   0.0 |  1.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3722     | 0.3722     | 0.3722     |   0.0 |  1.39
Other   |            | 0.05422    |            |       |  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:  341150 ave 341150 max 341150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341150
Ave neighs/atom = 170.575
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23292.5701531237

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0