# 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 2.855312779545784*${_u_distance}
variable latticeconst_converted equal 2.855312779545784*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85531277954578
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 = 0.0003829 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_MendelevHanSon_2007_VFe__MO_249706810527_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 23278.8256346449    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8256346449/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8256346449/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8256346449/(1*1*${_u_distance})
variable      V0_metal equal 23278.8256346449/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8256346449*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8256346449 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    23278.826    23278.826    3475.5075    3475.5075 
    1000   -7870.8547   -7870.8547   -7940.0524   -7940.0524    267.80221    267.80221    23388.337    23388.337    408.36219    408.36219 
Loop time of 11.8829 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.271 ns/day, 3.301 hours/ns, 84.155 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.698     | 11.698     | 11.698     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059024   | 0.059024   | 0.059024   |   0.0 |  0.50
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.11123    | 0.11123    | 0.11123    |   0.0 |  0.94
Other   |            | 0.01496    |            |       |  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:  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    267.80221    267.80221    23388.337    23388.337    408.36219    408.36219 
    2000   -7870.3562   -7870.3562    -7946.997    -7946.997    296.60796    296.60796    23395.327    23395.327   -756.82014   -756.82014 
Loop time of 14.3118 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.037 ns/day, 3.975 hours/ns, 69.873 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.94      | 13.94      | 13.94      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097353   | 0.097353   | 0.097353   |   0.0 |  0.68
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26014    | 0.26014    | 0.26014    |   0.0 |  1.82
Other   |            | 0.01436    |            |       |  0.10

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    296.60796    296.60796    23395.327    23395.327   -756.82014   -756.82014 
    3000   -7871.5247   -7871.5247   -7943.7115   -7943.7115    279.37055    279.37055    23356.421    23356.421    2196.3362    2196.3362 
Loop time of 16.2412 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.320 ns/day, 4.511 hours/ns, 61.572 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.882     | 15.882     | 15.882     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09732    | 0.09732    | 0.09732    |   0.0 |  0.60
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.21781    | 0.21781    | 0.21781    |   0.0 |  1.34
Other   |            | 0.04411    |            |       |  0.27

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    279.37055    279.37055    23356.421    23356.421    2196.3362    2196.3362 
    4000   -7869.7087   -7869.7087   -7946.1258   -7946.1258    295.74202    295.74202    23356.083    23356.083    2599.5441    2599.5441 
Loop time of 16.1072 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.084 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.767     | 15.767     | 15.767     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077173   | 0.077173   | 0.077173   |   0.0 |  0.48
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.22838    | 0.22838    | 0.22838    |   0.0 |  1.42
Other   |            | 0.03427    |            |       |  0.21

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    295.74202    295.74202    23356.083    23356.083    2599.5441    2599.5441 
    5000   -7871.9534   -7871.9534   -7948.0692   -7948.0692    294.57596    294.57596    23382.524    23382.524     900.9686     900.9686 
Loop time of 16.5441 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.222 ns/day, 4.596 hours/ns, 60.444 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.099     | 16.099     | 16.099     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079408   | 0.079408   | 0.079408   |   0.0 |  0.48
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29018    | 0.29018    | 0.29018    |   0.0 |  1.75
Other   |            | 0.07537    |            |       |  0.46

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 = 294.158697639137, Press = -127.166851641458
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   -7948.0692   -7948.0692    294.57596    294.57596    23382.524    23382.524     900.9686     900.9686 
    6000   -7869.3444   -7869.3444   -7942.7867   -7942.7867    284.22906    284.22906    23375.756    23375.756    1073.4384    1073.4384 
Loop time of 16.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.395 ns/day, 4.449 hours/ns, 62.437 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.49      | 15.49      | 15.49      |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038033   | 0.038033   | 0.038033   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43417    | 0.43417    | 0.43417    |   0.0 |  2.71
Other   |            | 0.05415    |            |       |  0.34

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:  276720 ave 276720 max 276720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276720
Ave neighs/atom = 138.36
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 = 292.628590849497, Press = -34.9693021305866
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    284.22906    284.22906    23375.756    23375.756    1073.4384    1073.4384 
    7000   -7871.6125   -7871.6125   -7947.8139   -7947.8139    294.90715    294.90715    23374.943    23374.943    1588.1569    1588.1569 
Loop time of 15.5367 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.561 ns/day, 4.316 hours/ns, 64.364 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    | 15.12      | 15.12      | 15.12      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11725    | 0.11725    | 0.11725    |   0.0 |  0.75
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26488    | 0.26488    | 0.26488    |   0.0 |  1.70
Other   |            | 0.0342     |            |       |  0.22

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 = 292.920547476713, Press = -34.9786968947747
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   -7871.6125   -7871.6125   -7947.8139   -7947.8139    294.90715    294.90715    23374.943    23374.943    1588.1569    1588.1569 
    8000   -7870.3741   -7870.3741   -7945.3986   -7945.3986     290.3526     290.3526    23382.037    23382.037    530.64203    530.64203 
Loop time of 16.4495 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.252 ns/day, 4.569 hours/ns, 60.792 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.064     | 16.064     | 16.064     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11733    | 0.11733    | 0.11733    |   0.0 |  0.71
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23345    | 0.23345    | 0.23345    |   0.0 |  1.42
Other   |            | 0.03428    |            |       |  0.21

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 = 292.996542880225, Press = -40.1466415172858
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   -7870.3741   -7870.3741   -7945.3986   -7945.3986     290.3526     290.3526    23382.037    23382.037    530.64203    530.64203 
    9000   -7873.9264   -7873.9264   -7948.7384   -7948.7384    289.53016    289.53016     23392.93     23392.93    338.63989    338.63989 
Loop time of 15.8775 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.442 ns/day, 4.410 hours/ns, 62.982 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    | 15.62      | 15.62      | 15.62      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057401   | 0.057401   | 0.057401   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16656    | 0.16656    | 0.16656    |   0.0 |  1.05
Other   |            | 0.034      |            |       |  0.21

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:  277312 ave 277312 max 277312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277312
Ave neighs/atom = 138.656
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 = 292.982867718087, Press = -19.0724848725902
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   -7873.9264   -7873.9264   -7948.7384   -7948.7384    289.53016    289.53016     23392.93     23392.93    338.63989    338.63989 
   10000    -7868.949    -7868.949   -7945.0832   -7945.0832    294.64723    294.64723    23409.072    23409.072   -817.35142   -817.35142 
Loop time of 15.7837 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.474 ns/day, 4.384 hours/ns, 63.356 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.45      | 15.45      | 15.45      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12802    | 0.12802    | 0.12802    |   0.0 |  0.81
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.17136    | 0.17136    | 0.17136    |   0.0 |  1.09
Other   |            | 0.03416    |            |       |  0.22

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:  276758 ave 276758 max 276758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276758
Ave neighs/atom = 138.379
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 = 292.870454203214, Press = -8.9641057367227
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    -7868.949    -7868.949   -7945.0832   -7945.0832    294.64723    294.64723    23409.072    23409.072   -817.35142   -817.35142 
   11000   -7872.7006   -7872.7006   -7946.3385   -7946.3385     284.9862     284.9862    23421.555    23421.555   -2070.9801   -2070.9801 
Loop time of 18.3747 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.702 ns/day, 5.104 hours/ns, 54.423 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.988     | 17.988     | 17.988     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079606   | 0.079606   | 0.079606   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25239    | 0.25239    | 0.25239    |   0.0 |  1.37
Other   |            | 0.05437    |            |       |  0.30

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:  276940 ave 276940 max 276940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276940
Ave neighs/atom = 138.47
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 = 292.720417994912, Press = -6.42248928909366
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   -7872.7006   -7872.7006   -7946.3385   -7946.3385     284.9862     284.9862    23421.555    23421.555   -2070.9801   -2070.9801 
   12000   -7868.1793   -7868.1793   -7944.9406   -7944.9406    297.07384    297.07384     23426.52     23426.52   -2467.3722   -2467.3722 
Loop time of 18.3486 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.709 ns/day, 5.097 hours/ns, 54.500 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    | 17.965     | 17.965     | 17.965     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056722   | 0.056722   | 0.056722   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27265    | 0.27265    | 0.27265    |   0.0 |  1.49
Other   |            | 0.05416    |            |       |  0.30

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:  276718 ave 276718 max 276718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276718
Ave neighs/atom = 138.359
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 = 292.945087794558, Press = 3.16528103293197
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   -7868.1793   -7868.1793   -7944.9406   -7944.9406    297.07384    297.07384     23426.52     23426.52   -2467.3722   -2467.3722 
   13000   -7871.0544   -7871.0544    -7946.827    -7946.827    293.24775    293.24775    23420.063    23420.063    -2075.136    -2075.136 
Loop time of 18.5976 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.646 ns/day, 5.166 hours/ns, 53.770 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.203     | 18.203     | 18.203     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07738    | 0.07738    | 0.07738    |   0.0 |  0.42
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.30301    | 0.30301    | 0.30301    |   0.0 |  1.63
Other   |            | 0.01453    |            |       |  0.08

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:  276924 ave 276924 max 276924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276924
Ave neighs/atom = 138.462
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 = 292.993964168669, Press = 6.54354596988432
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   -7871.0544   -7871.0544    -7946.827    -7946.827    293.24775    293.24775    23420.063    23420.063    -2075.136    -2075.136 
   14000   -7867.8624   -7867.8624   -7945.3245   -7945.3245    299.78641    299.78641    23419.712    23419.712   -1860.0799   -1860.0799 
Loop time of 18.8235 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.590 ns/day, 5.229 hours/ns, 53.125 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    | 18.459     | 18.459     | 18.459     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087944   | 0.087944   | 0.087944   |   0.0 |  0.47
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2623     | 0.2623     | 0.2623     |   0.0 |  1.39
Other   |            | 0.01475    |            |       |  0.08

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:  276660 ave 276660 max 276660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276660
Ave neighs/atom = 138.33
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 = 293.052327883187, Press = 12.9171681217472
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   -7867.8624   -7867.8624   -7945.3245   -7945.3245    299.78641    299.78641    23419.712    23419.712   -1860.0799   -1860.0799 
   15000   -7873.0364   -7873.0364   -7947.5876   -7947.5876    288.52111    288.52111    23380.842    23380.842    614.40105    614.40105 
Loop time of 18.3303 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.713 ns/day, 5.092 hours/ns, 54.554 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.006     | 18.006     | 18.006     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057519   | 0.057519   | 0.057519   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19285    | 0.19285    | 0.19285    |   0.0 |  1.05
Other   |            | 0.07431    |            |       |  0.41

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:  276928 ave 276928 max 276928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276928
Ave neighs/atom = 138.464
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 = 293.008245698756, Press = 3.58321002432872
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   -7873.0364   -7873.0364   -7947.5876   -7947.5876    288.52111    288.52111    23380.842    23380.842    614.40105    614.40105 
   16000   -7867.8927   -7867.8927    -7945.441    -7945.441    300.12007    300.12007    23377.442    23377.442     1291.899     1291.899 
Loop time of 18.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.610 ns/day, 5.206 hours/ns, 53.360 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.197     | 18.197     | 18.197     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09723    | 0.09723    | 0.09723    |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.35252    | 0.35252    | 0.35252    |   0.0 |  1.88
Other   |            | 0.09407    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 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:  276912 ave 276912 max 276912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276912
Ave neighs/atom = 138.456
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 = 293.037189296276, Press = 2.01227882429308
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   -7867.8927   -7867.8927    -7945.441    -7945.441    300.12007    300.12007    23377.442    23377.442     1291.899     1291.899 
   17000   -7872.4335   -7872.4335    -7948.925    -7948.925    296.03005    296.03005    23361.856    23361.856    1598.1419    1598.1419 
Loop time of 18.6699 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.628 ns/day, 5.186 hours/ns, 53.562 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    | 18.307     | 18.307     | 18.307     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11735    | 0.11735    | 0.11735    |   0.0 |  0.63
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23122    | 0.23122    | 0.23122    |   0.0 |  1.24
Other   |            | 0.01431    |            |       |  0.08

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:  277430 ave 277430 max 277430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277430
Ave neighs/atom = 138.715
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 = 293.220415363751, Press = 4.34033112213066
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   -7872.4335   -7872.4335    -7948.925    -7948.925    296.03005    296.03005    23361.856    23361.856    1598.1419    1598.1419 
   18000   -7870.5684   -7870.5684   -7948.0738   -7948.0738    299.95375    299.95375    23373.147    23373.147    798.72893    798.72893 
Loop time of 19.086 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.527 ns/day, 5.302 hours/ns, 52.395 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.571     | 18.571     | 18.571     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.53
Output  | 0.00013995 | 0.00013995 | 0.00013995 |   0.0 |  0.00
Modify  | 0.35871    | 0.35871    | 0.35871    |   0.0 |  1.88
Other   |            | 0.05511    |            |       |  0.29

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:  277156 ave 277156 max 277156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277156
Ave neighs/atom = 138.578
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 = 293.24890281919, Press = 0.606975845815251
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   -7870.5684   -7870.5684   -7948.0738   -7948.0738    299.95375    299.95375    23373.147    23373.147    798.72893    798.72893 
   19000   -7872.7326   -7872.7326   -7947.2352   -7947.2352    288.33248    288.33248    23339.185    23339.185    3230.5669    3230.5669 
Loop time of 18.2031 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.746 ns/day, 5.056 hours/ns, 54.936 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.838     | 17.838     | 17.838     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1176     | 0.1176     | 0.1176     |   0.0 |  0.65
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23307    | 0.23307    | 0.23307    |   0.0 |  1.28
Other   |            | 0.01401    |            |       |  0.08

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:  277082 ave 277082 max 277082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277082
Ave neighs/atom = 138.541
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 = 293.231838036428, Press = -5.12833322214647
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   -7872.7326   -7872.7326   -7947.2352   -7947.2352    288.33248    288.33248    23339.185    23339.185    3230.5669    3230.5669 
   20000   -7870.8956   -7870.8956   -7947.0631   -7947.0631     294.7761     294.7761    23366.064    23366.064    1873.1717    1873.1717 
Loop time of 22.0778 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.913 ns/day, 6.133 hours/ns, 45.294 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    | 21.597     | 21.597     | 21.597     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10783    | 0.10783    | 0.10783    |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35851    | 0.35851    | 0.35851    |   0.0 |  1.62
Other   |            | 0.01401    |            |       |  0.06

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:  277466 ave 277466 max 277466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277466
Ave neighs/atom = 138.733
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 = 293.376796363044, Press = -4.89160841585602
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   -7870.8956   -7870.8956   -7947.0631   -7947.0631     294.7761     294.7761    23366.064    23366.064    1873.1717    1873.1717 
   21000   -7870.8792   -7870.8792   -7945.6785   -7945.6785    289.48095    289.48095    23391.884    23391.884    -20.02001    -20.02001 
Loop time of 23.9497 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.608 ns/day, 6.653 hours/ns, 41.754 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.355     | 23.355     | 23.355     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16714    | 0.16714    | 0.16714    |   0.0 |  0.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36266    | 0.36266    | 0.36266    |   0.0 |  1.51
Other   |            | 0.06446    |            |       |  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:  276846 ave 276846 max 276846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276846
Ave neighs/atom = 138.423
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 = 293.424986961394, Press = -2.49245304083763
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   -7870.8792   -7870.8792   -7945.6785   -7945.6785    289.48095    289.48095    23391.884    23391.884    -20.02001    -20.02001 
   22000   -7865.8879   -7865.8879   -7944.4624   -7944.4624    304.09135    304.09135    23414.314    23414.314    -1190.618    -1190.618 
Loop time of 22.6339 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.817 ns/day, 6.287 hours/ns, 44.181 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.081     | 22.081     | 22.081     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15672    | 0.15672    | 0.15672    |   0.0 |  0.69
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26182    | 0.26182    | 0.26182    |   0.0 |  1.16
Other   |            | 0.1341     |            |       |  0.59

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:  277198 ave 277198 max 277198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277198
Ave neighs/atom = 138.599
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 = 293.469024816152, Press = -4.2285058437808
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   -7865.8879   -7865.8879   -7944.4624   -7944.4624    304.09135    304.09135    23414.314    23414.314    -1190.618    -1190.618 
   23000   -7871.4953   -7871.4953   -7946.3022   -7946.3022    289.51051    289.51051    23413.887    23413.887   -1508.5992   -1508.5992 
Loop time of 22.8295 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.785 ns/day, 6.342 hours/ns, 43.803 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.395     | 22.395     | 22.395     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097331   | 0.097331   | 0.097331   |   0.0 |  0.43
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29349    | 0.29349    | 0.29349    |   0.0 |  1.29
Other   |            | 0.0439     |            |       |  0.19

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:  276780 ave 276780 max 276780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276780
Ave neighs/atom = 138.39
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 = 293.543104203229, Press = -1.38345824909402
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   -7871.4953   -7871.4953   -7946.3022   -7946.3022    289.51051    289.51051    23413.887    23413.887   -1508.5992   -1508.5992 
   24000   -7870.7376   -7870.7376   -7946.2237   -7946.2237    292.13895    292.13895    23415.891    23415.891   -1818.0006   -1818.0006 
Loop time of 23.1989 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.724 ns/day, 6.444 hours/ns, 43.105 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    | 22.784     | 22.784     | 22.784     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097403   | 0.097403   | 0.097403   |   0.0 |  0.42
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2631     | 0.2631     | 0.2631     |   0.0 |  1.13
Other   |            | 0.05405    |            |       |  0.23

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:  276608 ave 276608 max 276608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276608
Ave neighs/atom = 138.304
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 = 293.628502173452, Press = -0.813136609949722
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   -7870.7376   -7870.7376   -7946.2237   -7946.2237    292.13895    292.13895    23415.891    23415.891   -1818.0006   -1818.0006 
   25000   -7869.6975   -7869.6975    -7944.987    -7944.987    291.37798    291.37798    23405.561    23405.561   -656.56858   -656.56858 
Loop time of 22.2963 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.875 ns/day, 6.193 hours/ns, 44.851 timesteps/s
29.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.762     | 21.762     | 21.762     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14668    | 0.14668    | 0.14668    |   0.0 |  0.66
Output  | 0.000108   | 0.000108   | 0.000108   |   0.0 |  0.00
Modify  | 0.37322    | 0.37322    | 0.37322    |   0.0 |  1.67
Other   |            | 0.01441    |            |       |  0.06

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:  276962 ave 276962 max 276962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276962
Ave neighs/atom = 138.481
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 = 293.51407176645, Press = -0.0764061041956869
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   -7869.6975   -7869.6975    -7944.987    -7944.987    291.37798    291.37798    23405.561    23405.561   -656.56858   -656.56858 
   26000   -7874.8047   -7874.8047   -7946.9486   -7946.9486    279.20438    279.20438    23413.802    23413.802   -1941.7219   -1941.7219 
Loop time of 24.8005 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.484 ns/day, 6.889 hours/ns, 40.322 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    | 24.058     | 24.058     | 24.058     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13985    | 0.13985    | 0.13985    |   0.0 |  0.56
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.52759    | 0.52759    | 0.52759    |   0.0 |  2.13
Other   |            | 0.0748     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 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:  276802 ave 276802 max 276802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276802
Ave neighs/atom = 138.401
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 = 293.391555969436, Press = -0.330946744661905
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   -7874.8047   -7874.8047   -7946.9486   -7946.9486    279.20438    279.20438    23413.802    23413.802   -1941.7219   -1941.7219 
   27000   -7868.1595   -7868.1595   -7944.2577   -7944.2577    294.50807    294.50807    23428.288    23428.288   -2285.1576   -2285.1576 
Loop time of 23.6145 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.659 ns/day, 6.560 hours/ns, 42.347 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    | 23.066     | 23.066     | 23.066     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15852    | 0.15852    | 0.15852    |   0.0 |  0.67
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.35468    | 0.35468    | 0.35468    |   0.0 |  1.50
Other   |            | 0.03501    |            |       |  0.15

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:  276800 ave 276800 max 276800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276800
Ave neighs/atom = 138.4
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 = 293.351004711721, Press = 0.0974355200149073
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   -7868.1595   -7868.1595   -7944.2577   -7944.2577    294.50807    294.50807    23428.288    23428.288   -2285.1576   -2285.1576 
   28000   -7870.0192   -7870.0192   -7946.9676   -7946.9676    297.79837    297.79837    23406.722    23406.722   -1027.2104   -1027.2104 
Loop time of 22.5536 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.831 ns/day, 6.265 hours/ns, 44.339 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    | 22.068     | 22.068     | 22.068     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038504   | 0.038504   | 0.038504   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.43247    | 0.43247    | 0.43247    |   0.0 |  1.92
Other   |            | 0.01466    |            |       |  0.06

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:  276504 ave 276504 max 276504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276504
Ave neighs/atom = 138.252
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 = 293.417887902018, Press = 0.470714088859308
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   -7870.0192   -7870.0192   -7946.9676   -7946.9676    297.79837    297.79837    23406.722    23406.722   -1027.2104   -1027.2104 
   29000   -7868.4941   -7868.4941   -7944.0837   -7944.0837    292.53957    292.53957    23409.845    23409.845   -912.99309   -912.99309 
Loop time of 24.0449 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.593 ns/day, 6.679 hours/ns, 41.589 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    | 23.51      | 23.51      | 23.51      |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21764    | 0.21764    | 0.21764    |   0.0 |  0.91
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.30336    | 0.30336    | 0.30336    |   0.0 |  1.26
Other   |            | 0.01416    |            |       |  0.06

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:  276762 ave 276762 max 276762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276762
Ave neighs/atom = 138.381
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 = 293.435977401124, Press = 0.524042366514788
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   -7868.4941   -7868.4941   -7944.0837   -7944.0837    292.53957    292.53957    23409.845    23409.845   -912.99309   -912.99309 
   30000   -7873.1289   -7873.1289   -7947.3609   -7947.3609    287.28561    287.28561    23414.825    23414.825   -1716.4685   -1716.4685 
Loop time of 22.1332 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.904 ns/day, 6.148 hours/ns, 45.181 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.604     | 21.604     | 21.604     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10968    | 0.10968    | 0.10968    |   0.0 |  0.50
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32589    | 0.32589    | 0.32589    |   0.0 |  1.47
Other   |            | 0.09315    |            |       |  0.42

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:  276846 ave 276846 max 276846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276846
Ave neighs/atom = 138.423
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 = 293.354921447566, Press = 0.945968704055811
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 
   30000   -7873.1289   -7873.1289   -7947.3609   -7947.3609    287.28561    287.28561    23414.825    23414.825   -1716.4685   -1716.4685 
   31000   -7869.5395   -7869.5395   -7943.7193   -7943.7193    287.08349    287.08349    23417.211    23417.211   -1565.2763   -1565.2763 
Loop time of 21.5597 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.007 ns/day, 5.989 hours/ns, 46.383 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.026     | 21.026     | 21.026     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.59
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35134    | 0.35134    | 0.35134    |   0.0 |  1.63
Other   |            | 0.05415    |            |       |  0.25

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:  276546 ave 276546 max 276546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276546
Ave neighs/atom = 138.273
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 = 293.335618449128, Press = 0.339578206074969
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 
   31000   -7869.5395   -7869.5395   -7943.7193   -7943.7193    287.08349    287.08349    23417.211    23417.211   -1565.2763   -1565.2763 
   32000    -7871.829    -7871.829    -7947.885    -7947.885    294.34483    294.34483    23402.484    23402.484   -798.31032   -798.31032 
Loop time of 21.851 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.954 ns/day, 6.070 hours/ns, 45.765 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    | 21.266     | 21.266     | 21.266     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25717    | 0.25717    | 0.25717    |   0.0 |  1.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31396    | 0.31396    | 0.31396    |   0.0 |  1.44
Other   |            | 0.014      |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 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:  277120 ave 277120 max 277120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277120
Ave neighs/atom = 138.56
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 = 293.320027280289, Press = 2.61361925784427
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 
   32000    -7871.829    -7871.829    -7947.885    -7947.885    294.34483    294.34483    23402.484    23402.484   -798.31032   -798.31032 
   33000   -7869.6172   -7869.6172   -7945.3543   -7945.3543    293.11038    293.11038    23404.693    23404.693   -711.34291   -711.34291 
Loop time of 21.151 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.085 ns/day, 5.875 hours/ns, 47.279 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.676     | 20.676     | 20.676     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077663   | 0.077663   | 0.077663   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36351    | 0.36351    | 0.36351    |   0.0 |  1.72
Other   |            | 0.03425    |            |       |  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:  276808 ave 276808 max 276808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276808
Ave neighs/atom = 138.404
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 = 293.37606175911, Press = 1.50127537683864
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 
   33000   -7869.6172   -7869.6172   -7945.3543   -7945.3543    293.11038    293.11038    23404.693    23404.693   -711.34291   -711.34291 
   34000   -7871.6436   -7871.6436   -7946.3148   -7946.3148    288.98506    288.98506    23395.011    23395.011   -243.28703   -243.28703 
Loop time of 19.7635 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.372 ns/day, 5.490 hours/ns, 50.598 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.399     | 19.399     | 19.399     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087049   | 0.087049   | 0.087049   |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26291    | 0.26291    | 0.26291    |   0.0 |  1.33
Other   |            | 0.01406    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5446 ave 5446 max 5446 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:  276924 ave 276924 max 276924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276924
Ave neighs/atom = 138.462
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 = 293.338916980303, Press = 1.57077074092046
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 
   34000   -7871.6436   -7871.6436   -7946.3148   -7946.3148    288.98506    288.98506    23395.011    23395.011   -243.28703   -243.28703 
   35000   -7873.3529   -7873.3529   -7947.8537   -7947.8537    288.32586    288.32586    23383.406    23383.406    475.57639    475.57639 
Loop time of 20.2816 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.260 ns/day, 5.634 hours/ns, 49.306 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    | 19.905     | 19.905     | 19.905     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077583   | 0.077583   | 0.077583   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2644     | 0.2644     | 0.2644     |   0.0 |  1.30
Other   |            | 0.03469    |            |       |  0.17

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:  276846 ave 276846 max 276846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276846
Ave neighs/atom = 138.423
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 = 293.225961618969, Press = 1.13619836133004
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 
   35000   -7873.3529   -7873.3529   -7947.8537   -7947.8537    288.32586    288.32586    23383.406    23383.406    475.57639    475.57639 
   36000   -7869.6919   -7869.6919   -7946.8885   -7946.8885    298.75889    298.75889    23388.491    23388.491    367.92555    367.92555 
Loop time of 19.3636 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.462 ns/day, 5.379 hours/ns, 51.643 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.997     | 18.997     | 18.997     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098107   | 0.098107   | 0.098107   |   0.0 |  0.51
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23446    | 0.23446    | 0.23446    |   0.0 |  1.21
Other   |            | 0.03442    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 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:  276828 ave 276828 max 276828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276828
Ave neighs/atom = 138.414
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 = 293.158836558017, Press = 1.19402554808509
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 
   36000   -7869.6919   -7869.6919   -7946.8885   -7946.8885    298.75889    298.75889    23388.491    23388.491    367.92555    367.92555 
   37000    -7875.331    -7875.331    -7950.068    -7950.068    289.23994    289.23994    23369.519    23369.519    1271.9533    1271.9533 
Loop time of 19.412 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.451 ns/day, 5.392 hours/ns, 51.514 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    | 18.928     | 18.928     | 18.928     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11695    | 0.11695    | 0.11695    |   0.0 |  0.60
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31323    | 0.31323    | 0.31323    |   0.0 |  1.61
Other   |            | 0.05423    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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:  277060 ave 277060 max 277060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277060
Ave neighs/atom = 138.53
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 = 293.115300622791, Press = 1.80608928186006
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 
   37000    -7875.331    -7875.331    -7950.068    -7950.068    289.23994    289.23994    23369.519    23369.519    1271.9533    1271.9533 
   38000   -7870.9855   -7870.9855   -7946.6877   -7946.6877    292.97537    292.97537    23350.005    23350.005    2970.1068    2970.1068 
Loop time of 20.4074 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.234 ns/day, 5.669 hours/ns, 49.002 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.878     | 19.878     | 19.878     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13888    | 0.13888    | 0.13888    |   0.0 |  0.68
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35549    | 0.35549    | 0.35549    |   0.0 |  1.74
Other   |            | 0.03506    |            |       |  0.17

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 = 293.091000623815, Press = 1.60427993809301
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 
   38000   -7870.9855   -7870.9855   -7946.6877   -7946.6877    292.97537    292.97537    23350.005    23350.005    2970.1068    2970.1068 
   39000   -7868.3682   -7868.3682   -7945.5828   -7945.5828    298.82843    298.82843    23364.433    23364.433    2119.1292    2119.1292 
Loop time of 20.2837 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.260 ns/day, 5.634 hours/ns, 49.301 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.819     | 19.819     | 19.819     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14206    | 0.14206    | 0.14206    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25867    | 0.25867    | 0.25867    |   0.0 |  1.28
Other   |            | 0.06393    |            |       |  0.32

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:  277534 ave 277534 max 277534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277534
Ave neighs/atom = 138.767
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 = 293.108393023405, Press = 1.23261943445199
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 
   39000   -7868.3682   -7868.3682   -7945.5828   -7945.5828    298.82843    298.82843    23364.433    23364.433    2119.1292    2119.1292 
   40000   -7871.7604   -7871.7604   -7947.0366   -7947.0366    291.32685    291.32685    23367.149    23367.149    1491.8107    1491.8107 
Loop time of 19.9471 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.331 ns/day, 5.541 hours/ns, 50.133 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.374     | 19.374     | 19.374     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16012    | 0.16012    | 0.16012    |   0.0 |  0.80
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31697    | 0.31697    | 0.31697    |   0.0 |  1.59
Other   |            | 0.09548    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 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:  277300 ave 277300 max 277300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277300
Ave neighs/atom = 138.65
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
23392.211544296

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0