# 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 2.8553125262260437*${_u_distance}
variable latticeconst_converted equal 2.8553125262260437*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85531252622604
Lattice spacing in x,y,z = 2.85531 2.85531 2.85531
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000288963 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_HepburnAckland_2008_FeC__MO_143977152728_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 23278.8194388415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8194388415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8194388415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8194388415/(1*1*${_u_distance})
variable      V0_metal equal 23278.8194388415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8194388415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8194388415 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7950.2173   -7950.2173   -8025.9646   -8025.9646       293.15       293.15    23278.819    23278.819    3475.6054    3475.6054 
    1000   -7870.8547   -7870.8547   -7940.0524   -7940.0524    267.80227    267.80227    23388.333    23388.333    408.64842    408.64842 
Loop time of 21.3983 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.038 ns/day, 5.944 hours/ns, 46.733 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.879     | 20.879     | 20.879     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095701   | 0.095701   | 0.095701   |   0.0 |  0.45
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35951    | 0.35951    | 0.35951    |   0.0 |  1.68
Other   |            | 0.06376    |            |       |  0.30

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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7870.8547   -7870.8547   -7940.0524   -7940.0524    267.80227    267.80227    23388.333    23388.333    408.64842    408.64842 
    2000   -7870.3562   -7870.3562    -7946.997    -7946.997    296.60797    296.60797    23395.325    23395.325   -756.73164   -756.73164 
Loop time of 22.0882 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.912 ns/day, 6.136 hours/ns, 45.273 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.657     | 21.657     | 21.657     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077146   | 0.077146   | 0.077146   |   0.0 |  0.35
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33976    | 0.33976    | 0.33976    |   0.0 |  1.54
Other   |            | 0.01403    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5425 ave 5425 max 5425 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:  278124 ave 278124 max 278124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278124
Ave neighs/atom = 139.062
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7870.3562   -7870.3562    -7946.997    -7946.997    296.60797    296.60797    23395.325    23395.325   -756.73164   -756.73164 
    3000   -7871.5247   -7871.5247   -7943.7115   -7943.7115    279.37032    279.37032    23356.441    23356.441    2194.9444    2194.9444 
Loop time of 21.9648 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.934 ns/day, 6.101 hours/ns, 45.527 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    | 21.484     | 21.484     | 21.484     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13628    | 0.13628    | 0.13628    |   0.0 |  0.62
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.25024    | 0.25024    | 0.25024    |   0.0 |  1.14
Other   |            | 0.09425    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5448 ave 5448 max 5448 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:  277050 ave 277050 max 277050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277050
Ave neighs/atom = 138.525
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7871.5247   -7871.5247   -7943.7115   -7943.7115    279.37032    279.37032    23356.441    23356.441    2194.9444    2194.9444 
    4000   -7869.7087   -7869.7087   -7946.1258   -7946.1258    295.74205    295.74205    23356.095    23356.095    2598.6564    2598.6564 
Loop time of 22.7668 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.795 ns/day, 6.324 hours/ns, 43.924 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.36      | 22.36      | 22.36      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10624    | 0.10624    | 0.10624    |   0.0 |  0.47
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.18671    | 0.18671    | 0.18671    |   0.0 |  0.82
Other   |            | 0.1138     |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 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:  277734 ave 277734 max 277734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277734
Ave neighs/atom = 138.867
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7869.7087   -7869.7087   -7946.1258   -7946.1258    295.74205    295.74205    23356.095    23356.095    2598.6564    2598.6564 
    5000   -7871.9534   -7871.9534   -7948.0691   -7948.0691    294.57595    294.57595    23382.528    23382.528     900.7287     900.7287 
Loop time of 23.7796 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.633 ns/day, 6.605 hours/ns, 42.053 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.437     | 23.437     | 23.437     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077006   | 0.077006   | 0.077006   |   0.0 |  0.32
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20066    | 0.20066    | 0.20066    |   0.0 |  0.84
Other   |            | 0.06473    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  277506 ave 277506 max 277506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277506
Ave neighs/atom = 138.753
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 = 294.158732671798, Press = -127.09809076681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7871.9534   -7871.9534   -7948.0691   -7948.0691    294.57595    294.57595    23382.528    23382.528     900.7287     900.7287 
    6000   -7869.3444   -7869.3444   -7942.7867   -7942.7867    284.22912    284.22912    23375.758    23375.758    1073.3336    1073.3336 
Loop time of 23.3432 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.701 ns/day, 6.484 hours/ns, 42.839 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.637     | 22.637     | 22.637     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17959    | 0.17959    | 0.17959    |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4019     | 0.4019     | 0.4019     |   0.0 |  1.72
Other   |            | 0.1245     |            |       |  0.53

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276722 ave 276722 max 276722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276722
Ave neighs/atom = 138.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.628590626895, Press = -34.9625882015436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7869.3444   -7869.3444   -7942.7867   -7942.7867    284.22912    284.22912    23375.758    23375.758    1073.3336    1073.3336 
    7000   -7871.6137   -7871.6137   -7947.8145   -7947.8145      294.905      294.905    23374.936    23374.936    1588.5437    1588.5437 
Loop time of 22.168 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.898 ns/day, 6.158 hours/ns, 45.110 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.642     | 21.642     | 21.642     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19393    | 0.19393    | 0.19393    |   0.0 |  0.87
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31832    | 0.31832    | 0.31832    |   0.0 |  1.44
Other   |            | 0.01343    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 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:  277860 ave 277860 max 277860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277860
Ave neighs/atom = 138.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.920319389476, Press = -34.9841087146118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7871.6137   -7871.6137   -7947.8145   -7947.8145      294.905      294.905    23374.936    23374.936    1588.5437    1588.5437 
    8000   -7870.3743   -7870.3743   -7945.3988   -7945.3988    290.35262    290.35262    23382.034    23382.034    530.82687    530.82687 
Loop time of 21.5972 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.001 ns/day, 5.999 hours/ns, 46.302 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    | 21.005     | 21.005     | 21.005     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13663    | 0.13663    | 0.13663    |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4215     | 0.4215     | 0.4215     |   0.0 |  1.95
Other   |            | 0.03376    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276906 ave 276906 max 276906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276906
Ave neighs/atom = 138.453
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 = 292.996005276948, Press = -40.1518764396465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7870.3743   -7870.3743   -7945.3988   -7945.3988    290.35262    290.35262    23382.034    23382.034    530.82687    530.82687 
    9000   -7873.9293   -7873.9293   -7948.7382   -7948.7382    289.51828    289.51828    23392.951    23392.951    336.94291    336.94291 
Loop time of 20.9924 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.116 ns/day, 5.831 hours/ns, 47.636 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.604     | 20.604     | 20.604     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15522    | 0.15522    | 0.15522    |   0.0 |  0.74
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17974    | 0.17974    | 0.17974    |   0.0 |  0.86
Other   |            | 0.05365    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  277314 ave 277314 max 277314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277314
Ave neighs/atom = 138.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.981477145447, Press = -19.0829378487696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7873.9293   -7873.9293   -7948.7382   -7948.7382    289.51828    289.51828    23392.951    23392.951    336.94291    336.94291 
   10000   -7869.7853   -7869.7853   -7945.5201   -7945.5201    293.10159    293.10159    23408.542    23408.542   -839.54653   -839.54653 
Loop time of 20.2236 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.272 ns/day, 5.618 hours/ns, 49.447 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.745     | 19.745     | 19.745     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13528    | 0.13528    | 0.13528    |   0.0 |  0.67
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.25968    | 0.25968    | 0.25968    |   0.0 |  1.28
Other   |            | 0.08325    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276760 ave 276760 max 276760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276760
Ave neighs/atom = 138.38
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925343528858, Press = -9.22372756935248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7869.7853   -7869.7853   -7945.5201   -7945.5201    293.10159    293.10159    23408.542    23408.542   -839.54653   -839.54653 
   11000   -7871.7628   -7871.7628   -7945.9486   -7945.9486     287.1065     287.1065     23423.11     23423.11   -2118.9755   -2118.9755 
Loop time of 19.5163 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.427 ns/day, 5.421 hours/ns, 51.239 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.207     | 19.207     | 19.207     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075467   | 0.075467   | 0.075467   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22032    | 0.22032    | 0.22032    |   0.0 |  1.13
Other   |            | 0.01325    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 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:  276908 ave 276908 max 276908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276908
Ave neighs/atom = 138.454
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.989217515461, Press = -6.61315997407309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7871.7628   -7871.7628   -7945.9486   -7945.9486     287.1065     287.1065     23423.11     23423.11   -2118.9755   -2118.9755 
   12000   -7868.9499   -7868.9499   -7945.3808   -7945.3808    295.79544    295.79544    23426.299    23426.299   -2512.6653   -2512.6653 
Loop time of 19.8626 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.350 ns/day, 5.517 hours/ns, 50.346 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.501     | 19.501     | 19.501     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036773   | 0.036773   | 0.036773   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27171    | 0.27171    | 0.27171    |   0.0 |  1.37
Other   |            | 0.05335    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5449 ave 5449 max 5449 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:  276750 ave 276750 max 276750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276750
Ave neighs/atom = 138.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.961760482605, Press = 3.83988586948454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7868.9499   -7868.9499   -7945.3808   -7945.3808    295.79544    295.79544    23426.299    23426.299   -2512.6653   -2512.6653 
   13000   -7873.0077   -7873.0077    -7947.909    -7947.909    289.87572    289.87572    23414.038    23414.038    -1788.879    -1788.879 
Loop time of 18.7771 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.601 ns/day, 5.216 hours/ns, 53.256 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.429     | 18.429     | 18.429     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10502    | 0.10502    | 0.10502    |   0.0 |  0.56
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23011    | 0.23011    | 0.23011    |   0.0 |  1.23
Other   |            | 0.01329    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  276874 ave 276874 max 276874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276874
Ave neighs/atom = 138.437
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.912495344257, Press = 6.50434708049381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7873.0077   -7873.0077    -7947.909    -7947.909    289.87572    289.87572    23414.038    23414.038    -1788.879    -1788.879 
   14000   -7870.6347   -7870.6347   -7946.7835   -7946.7835    294.70396    294.70396    23413.532    23413.532   -1636.0455   -1636.0455 
Loop time of 19.3962 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.454 ns/day, 5.388 hours/ns, 51.557 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.979     | 18.979     | 18.979     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11571    | 0.11571    | 0.11571    |   0.0 |  0.60
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22806    | 0.22806    | 0.22806    |   0.0 |  1.18
Other   |            | 0.07384    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  276578 ave 276578 max 276578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276578
Ave neighs/atom = 138.289
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.711729630419, Press = 12.7993060408522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7870.6347   -7870.6347   -7946.7835   -7946.7835    294.70396    294.70396    23413.532    23413.532   -1636.0455   -1636.0455 
   15000   -7872.9664   -7872.9664   -7947.4776   -7947.4776    288.36613    288.36613    23379.524    23379.524     707.7664     707.7664 
Loop time of 18.9742 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.554 ns/day, 5.271 hours/ns, 52.703 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.635     | 18.635     | 18.635     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05518    | 0.05518    | 0.05518    |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2712     | 0.2712     | 0.2712     |   0.0 |  1.43
Other   |            | 0.01324    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5441 ave 5441 max 5441 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:  276838 ave 276838 max 276838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276838
Ave neighs/atom = 138.419
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.676601404617, Press = 4.12497212435929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7872.9664   -7872.9664   -7947.4776   -7947.4776    288.36613    288.36613    23379.524    23379.524     707.7664     707.7664 
   16000   -7865.9071   -7865.9071   -7944.4312   -7944.4312    303.89613    303.89613    23381.298    23381.298    1166.1128    1166.1128 
Loop time of 18.6621 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.630 ns/day, 5.184 hours/ns, 53.584 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.202     | 18.202     | 18.202     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15521    | 0.15521    | 0.15521    |   0.0 |  0.83
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27143    | 0.27143    | 0.27143    |   0.0 |  1.45
Other   |            | 0.03329    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 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:  276926 ave 276926 max 276926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276926
Ave neighs/atom = 138.463
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.856451892958, Press = 1.99901800891242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7865.9071   -7865.9071   -7944.4312   -7944.4312    303.89613    303.89613    23381.298    23381.298    1166.1128    1166.1128 
   17000   -7871.3024   -7871.3024   -7948.2705   -7948.2705    297.87443    297.87443    23365.414    23365.414    1425.8103    1425.8103 
Loop time of 18.2546 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.733 ns/day, 5.071 hours/ns, 54.781 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.671     | 17.671     | 17.671     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077989   | 0.077989   | 0.077989   |   0.0 |  0.43
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.47218    | 0.47218    | 0.47218    |   0.0 |  2.59
Other   |            | 0.03365    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5441 ave 5441 max 5441 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:  277450 ave 277450 max 277450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277450
Ave neighs/atom = 138.725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.076050536222, Press = 4.25301495113651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7871.3024   -7871.3024   -7948.2705   -7948.2705    297.87443    297.87443    23365.414    23365.414    1425.8103    1425.8103 
   18000   -7869.9003   -7869.9003   -7947.7907   -7947.7907     301.4438     301.4438    23379.238    23379.238    416.39235    416.39235 
Loop time of 17.8416 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.843 ns/day, 4.956 hours/ns, 56.049 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.491     | 17.491     | 17.491     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086058   | 0.086058   | 0.086058   |   0.0 |  0.48
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.13079    | 0.13079    | 0.13079    |   0.0 |  0.73
Other   |            | 0.1336     |            |       |  0.75

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 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:  277182 ave 277182 max 277182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277182
Ave neighs/atom = 138.591
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01084305345, Press = 0.448891043642993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7869.9003   -7869.9003   -7947.7907   -7947.7907     301.4438     301.4438    23379.238    23379.238    416.39235    416.39235 
   19000   -7869.1476   -7869.1476   -7945.3962   -7945.3962    295.09019    295.09019    23349.653    23349.653    2693.0055    2693.0055 
Loop time of 18.033 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.009 hours/ns, 55.454 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.714     | 17.714     | 17.714     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1353     | 0.1353     | 0.1353     |   0.0 |  0.75
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.17052    | 0.17052    | 0.17052    |   0.0 |  0.95
Other   |            | 0.01315    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 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:  277006 ave 277006 max 277006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277006
Ave neighs/atom = 138.503
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.886431448587, Press = -5.01791805218894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7869.1476   -7869.1476   -7945.3962   -7945.3962    295.09019    295.09019    23349.653    23349.653    2693.0055    2693.0055 
   20000   -7875.1003   -7875.1003   -7949.7813   -7949.7813    289.02317    289.02317    23362.202    23362.202    1783.3558    1783.3558 
Loop time of 16.9554 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.096 ns/day, 4.710 hours/ns, 58.978 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.678     | 16.678     | 16.678     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055213   | 0.055213   | 0.055213   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16869    | 0.16869    | 0.16869    |   0.0 |  0.99
Other   |            | 0.05319    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 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:  277514 ave 277514 max 277514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277514
Ave neighs/atom = 138.757
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.782299020563, Press = -5.1774695325414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7875.1003   -7875.1003   -7949.7813   -7949.7813    289.02317    289.02317    23362.202    23362.202    1783.3558    1783.3558 
   21000   -7872.1205   -7872.1205   -7946.4043   -7946.4043    287.48601    287.48601    23389.062    23389.062    101.11362    101.11362 
Loop time of 16.2772 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.308 ns/day, 4.521 hours/ns, 61.436 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.888     | 15.888     | 15.888     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054943   | 0.054943   | 0.054943   |   0.0 |  0.34
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26135    | 0.26135    | 0.26135    |   0.0 |  1.61
Other   |            | 0.07329    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276668 ave 276668 max 276668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276668
Ave neighs/atom = 138.334
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.776605309429, Press = -2.95651122838236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7872.1205   -7872.1205   -7946.4043   -7946.4043    287.48601    287.48601    23389.062    23389.062    101.11362    101.11362 
   22000   -7865.6095   -7865.6095   -7944.4133   -7944.4133    304.97893    304.97893    23413.371    23413.371   -1053.5006   -1053.5006 
Loop time of 16.2562 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.315 ns/day, 4.516 hours/ns, 61.515 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.903     | 15.903     | 15.903     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05599    | 0.05599    | 0.05599    |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28013    | 0.28013    | 0.28013    |   0.0 |  1.72
Other   |            | 0.017      |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5435 ave 5435 max 5435 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:  277134 ave 277134 max 277134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277134
Ave neighs/atom = 138.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.894135451274, Press = -4.09327664634982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7865.6095   -7865.6095   -7944.4133   -7944.4133    304.97893    304.97893    23413.371    23413.371   -1053.5006   -1053.5006 
   23000   -7872.3807   -7872.3807   -7946.5838   -7946.5838    287.17382    287.17382    23415.438    23415.438   -1819.0947   -1819.0947 
Loop time of 15.6342 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.526 ns/day, 4.343 hours/ns, 63.962 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    | 15.2       | 15.2       | 15.2       |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11589    | 0.11589    | 0.11589    |   0.0 |  0.74
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27232    | 0.27232    | 0.27232    |   0.0 |  1.74
Other   |            | 0.04589    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 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:  276862 ave 276862 max 276862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276862
Ave neighs/atom = 138.431
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.990939065731, Press = -1.13409666096145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7872.3807   -7872.3807   -7946.5838   -7946.5838    287.17382    287.17382    23415.438    23415.438   -1819.0947   -1819.0947 
   24000   -7868.1679   -7868.1679   -7944.8263   -7944.8263    296.67619    296.67619    23413.923    23413.923   -1574.4489   -1574.4489 
Loop time of 16.3708 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.278 ns/day, 4.547 hours/ns, 61.084 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    | 16.006     | 16.006     | 16.006     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13773    | 0.13773    | 0.13773    |   0.0 |  0.84
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17303    | 0.17303    | 0.17303    |   0.0 |  1.06
Other   |            | 0.05428    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  276574 ave 276574 max 276574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276574
Ave neighs/atom = 138.287
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.001210718383, Press = -0.858276691446511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7868.1679   -7868.1679   -7944.8263   -7944.8263    296.67619    296.67619    23413.923    23413.923   -1574.4489   -1574.4489 
   25000   -7872.7379   -7872.7379   -7947.0431   -7947.0431    287.56888    287.56888    23401.901    23401.901   -716.15551   -716.15551 
Loop time of 15.9325 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.423 ns/day, 4.426 hours/ns, 62.765 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.56      | 15.56      | 15.56      |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076935   | 0.076935   | 0.076935   |   0.0 |  0.48
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28198    | 0.28198    | 0.28198    |   0.0 |  1.77
Other   |            | 0.01362    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5448 ave 5448 max 5448 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:  276946 ave 276946 max 276946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276946
Ave neighs/atom = 138.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.068738215584, Press = -0.644990701324831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7872.7379   -7872.7379   -7947.0431   -7947.0431    287.56888    287.56888    23401.901    23401.901   -716.15551   -716.15551 
   26000   -7870.0298   -7870.0298   -7944.7778   -7944.7778    289.28267    289.28267     23418.83     23418.83   -2163.6891   -2163.6891 
Loop time of 15.1523 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.702 ns/day, 4.209 hours/ns, 65.997 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.812     | 14.812     | 14.812     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055336   | 0.055336   | 0.055336   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2318     | 0.2318     | 0.2318     |   0.0 |  1.53
Other   |            | 0.05353    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 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:  276640 ave 276640 max 276640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276640
Ave neighs/atom = 138.32
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.023920063749, Press = -0.545783515345511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7870.0298   -7870.0298   -7944.7778   -7944.7778    289.28267    289.28267     23418.83     23418.83   -2163.6891   -2163.6891 
   27000   -7872.9677   -7872.9677    -7946.229    -7946.229    283.52907    283.52907    23429.056    23429.056   -2744.1624   -2744.1624 
Loop time of 15.0455 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.743 ns/day, 4.179 hours/ns, 66.465 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.696     | 14.696     | 14.696     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075283   | 0.075283   | 0.075283   |   0.0 |  0.50
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24046    | 0.24046    | 0.24046    |   0.0 |  1.60
Other   |            | 0.03338    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 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:  276996 ave 276996 max 276996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276996
Ave neighs/atom = 138.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.047851391405, Press = -0.621840592260794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7872.9677   -7872.9677    -7946.229    -7946.229    283.52907    283.52907    23429.056    23429.056   -2744.1624   -2744.1624 
   28000   -7870.6861   -7870.6861    -7947.898    -7947.898    298.81813    298.81813     23402.04     23402.04   -659.28995   -659.28995 
Loop time of 14.7374 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.863 ns/day, 4.094 hours/ns, 67.855 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.408     | 14.408     | 14.408     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075147   | 0.075147   | 0.075147   |   0.0 |  0.51
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21072    | 0.21072    | 0.21072    |   0.0 |  1.43
Other   |            | 0.04319    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276330 ave 276330 max 276330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276330
Ave neighs/atom = 138.165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.036232589924, Press = 0.603286357310739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7870.6861   -7870.6861    -7947.898    -7947.898    298.81813    298.81813     23402.04     23402.04   -659.28995   -659.28995 
   29000   -7869.6793   -7869.6793   -7945.0784   -7945.0784    291.80235    291.80235    23400.993    23400.993   -377.79503   -377.79503 
Loop time of 14.3633 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.015 ns/day, 3.990 hours/ns, 69.622 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.044     | 14.044     | 14.044     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15519    | 0.15519    | 0.15519    |   0.0 |  1.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.11076    | 0.11076    | 0.11076    |   0.0 |  0.77
Other   |            | 0.05322    |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 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:  276774 ave 276774 max 276774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276774
Ave neighs/atom = 138.387
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.089553409748, Press = 0.518248396102393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7869.6793   -7869.6793   -7945.0784   -7945.0784    291.80235    291.80235    23400.993    23400.993   -377.79503   -377.79503 
   30000   -7868.5941   -7868.5941   -7944.6104   -7944.6104    294.19069    294.19069    23401.314    23401.314   -609.47533   -609.47533 
Loop time of 14.4616 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.974 ns/day, 4.017 hours/ns, 69.148 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.122     | 14.122     | 14.122     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034947   | 0.034947   | 0.034947   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23092    | 0.23092    | 0.23092    |   0.0 |  1.60
Other   |            | 0.07337    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 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:  276602 ave 276602 max 276602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276602
Ave neighs/atom = 138.301
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23391.8919469883

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0