# 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 2.865952417254448*${_u_distance}
variable latticeconst_converted equal 2.865952417254448*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86595241725445
Lattice spacing in x,y,z = 2.86595 2.86595 2.86595
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000300169 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_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23540.0253877319    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23540.0253877319/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23540.0253877319/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23540.0253877319/(1*1*${_u_distance})
variable      V0_metal equal 23540.0253877319/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23540.0253877319*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23540.0253877319 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.54989
  ghost atom cutoff = 7.54989
  binsize = 3.77495, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.54989
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8514.5844   -8514.5844   -8579.9961   -8579.9961       253.15       253.15    23540.025    23540.025    2968.0368    2968.0368 
    1000   -8447.9725   -8447.9725   -8514.0293   -8514.0293    255.64662    255.64662    23778.002    23778.002   -3643.8459   -3643.8459 
Loop time of 20.4303 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.229 ns/day, 5.675 hours/ns, 48.947 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    | 20.003     | 20.003     | 20.003     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10616    | 0.10616    | 0.10616    |   0.0 |  0.52
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.2569     | 0.2569     | 0.2569     |   0.0 |  1.26
Other   |            | 0.06388    |            |       |  0.31

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

Total # of neighbors = 336000
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8447.9725   -8447.9725   -8514.0293   -8514.0293    255.64662    255.64662    23778.002    23778.002   -3643.8459   -3643.8459 
    2000   -8446.7338   -8446.7338   -8512.0824   -8512.0824    252.90596    252.90596    23694.496    23694.496    2842.2542    2842.2542 
Loop time of 20.0924 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.300 ns/day, 5.581 hours/ns, 49.770 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    | 19.494     | 19.494     | 19.494     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18617    | 0.18617    | 0.18617    |   0.0 |  0.93
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.28847    | 0.28847    | 0.28847    |   0.0 |  1.44
Other   |            | 0.1241     |            |       |  0.62

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:  324448 ave 324448 max 324448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324448
Ave neighs/atom = 162.224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8446.7338   -8446.7338   -8512.0824   -8512.0824    252.90596    252.90596    23694.496    23694.496    2842.2542    2842.2542 
    3000   -8449.2659   -8449.2659   -8513.3324   -8513.3324    247.94384    247.94384    23723.094    23723.094    323.27353    323.27353 
Loop time of 18.7196 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.615 ns/day, 5.200 hours/ns, 53.420 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.191     | 18.191     | 18.191     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24738    | 0.24738    | 0.24738    |   0.0 |  1.32
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.24736    | 0.24736    | 0.24736    |   0.0 |  1.32
Other   |            | 0.03352    |            |       |  0.18

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:  325752 ave 325752 max 325752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325752
Ave neighs/atom = 162.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8449.2659   -8449.2659   -8513.3324   -8513.3324    247.94384    247.94384    23723.094    23723.094    323.27353    323.27353 
    4000   -8445.8347   -8445.8347   -8512.1507   -8512.1507    256.64976    256.64976    23727.565    23727.565    111.26483    111.26483 
Loop time of 18.289 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.724 ns/day, 5.080 hours/ns, 54.678 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.81      | 17.81      | 17.81      |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09613    | 0.09613    | 0.09613    |   0.0 |  0.53
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36901    | 0.36901    | 0.36901    |   0.0 |  2.02
Other   |            | 0.01359    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325632 ave 325632 max 325632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325632
Ave neighs/atom = 162.816
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8445.8347   -8445.8347   -8512.1507   -8512.1507    256.64976    256.64976    23727.565    23727.565    111.26483    111.26483 
    5000   -8449.7626   -8449.7626   -8512.9432   -8512.9432    244.51544    244.51544    23761.125    23761.125   -2284.9462   -2284.9462 
Loop time of 18.2567 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.733 ns/day, 5.071 hours/ns, 54.774 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    | 17.845     | 17.845     | 17.845     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12897    | 0.12897    | 0.12897    |   0.0 |  0.71
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22849    | 0.22849    | 0.22849    |   0.0 |  1.25
Other   |            | 0.05408    |            |       |  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:  325566 ave 325566 max 325566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325566
Ave neighs/atom = 162.783
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 = 250.209054032244, Press = -178.494996941215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8449.7626   -8449.7626   -8512.9432   -8512.9432    244.51544    244.51544    23761.125    23761.125   -2284.9462   -2284.9462 
    6000   -8445.9557   -8445.9557   -8510.5462   -8510.5462    249.97211    249.97211    23673.499    23673.499    3876.5045    3876.5045 
Loop time of 18.172 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.755 ns/day, 5.048 hours/ns, 55.030 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    | 17.627     | 17.627     | 17.627     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096928   | 0.096928   | 0.096928   |   0.0 |  0.53
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37428    | 0.37428    | 0.37428    |   0.0 |  2.06
Other   |            | 0.07373    |            |       |  0.41

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:  324966 ave 324966 max 324966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324966
Ave neighs/atom = 162.483
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 = 252.217146376005, Press = 67.2438479322551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8445.9557   -8445.9557   -8510.5462   -8510.5462    249.97211    249.97211    23673.499    23673.499    3876.5045    3876.5045 
    7000   -8448.9732   -8448.9732   -8514.1649   -8514.1649    252.29885    252.29885    23774.582    23774.582   -3499.9378   -3499.9378 
Loop time of 17.3832 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.970 ns/day, 4.829 hours/ns, 57.527 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    | 16.956     | 16.956     | 16.956     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13635    | 0.13635    | 0.13635    |   0.0 |  0.78
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23784    | 0.23784    | 0.23784    |   0.0 |  1.37
Other   |            | 0.05326    |            |       |  0.31

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:  325788 ave 325788 max 325788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325788
Ave neighs/atom = 162.894
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 = 252.885064617971, Press = 6.22673999152905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8448.9732   -8448.9732   -8514.1649   -8514.1649    252.29885    252.29885    23774.582    23774.582   -3499.9378   -3499.9378 
    8000   -8447.3734   -8447.3734   -8513.5372   -8513.5372    256.06097    256.06097    23721.502    23721.502    281.70632    281.70632 
Loop time of 17.9738 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.807 ns/day, 4.993 hours/ns, 55.637 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    | 17.599     | 17.599     | 17.599     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096249   | 0.096249   | 0.096249   |   0.0 |  0.54
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.22494    | 0.22494    | 0.22494    |   0.0 |  1.25
Other   |            | 0.05362    |            |       |  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:  324562 ave 324562 max 324562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324562
Ave neighs/atom = 162.281
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 = 253.220936025254, Press = 12.9372836354759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8447.3734   -8447.3734   -8513.5372   -8513.5372    256.06097    256.06097    23721.502    23721.502    281.70632    281.70632 
    9000   -8447.9174   -8447.9174   -8513.4414   -8513.4414    253.58467    253.58467    23732.251    23732.251   -120.35407   -120.35407 
Loop time of 18.2659 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.730 ns/day, 5.074 hours/ns, 54.747 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    | 17.743     | 17.743     | 17.743     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15638    | 0.15638    | 0.15638    |   0.0 |  0.86
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29288    | 0.29288    | 0.29288    |   0.0 |  1.60
Other   |            | 0.07342    |            |       |  0.40

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:  325732 ave 325732 max 325732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325732
Ave neighs/atom = 162.866
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 = 252.639660563634, Press = 10.3694178572562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8447.9174   -8447.9174   -8513.4414   -8513.4414    253.58467    253.58467    23732.251    23732.251   -120.35407   -120.35407 
   10000   -8447.1542   -8447.1542   -8514.7175   -8514.7175    261.47718    261.47718    23711.297    23711.297    1044.2234    1044.2234 
Loop time of 16.6919 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.176 ns/day, 4.637 hours/ns, 59.909 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.31      | 16.31      | 16.31      |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056235   | 0.056235   | 0.056235   |   0.0 |  0.34
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.31256    | 0.31256    | 0.31256    |   0.0 |  1.87
Other   |            | 0.01342    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325728 ave 325728 max 325728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325728
Ave neighs/atom = 162.864
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 = 252.739478078776, Press = 13.0744864776883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8447.1542   -8447.1542   -8514.7175   -8514.7175    261.47718    261.47718    23711.297    23711.297    1044.2234    1044.2234 
   11000   -8448.9527   -8448.9527   -8514.5742   -8514.5742    253.96189    253.96189    23769.175    23769.175   -2718.8099   -2718.8099 
Loop time of 17.5162 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.933 ns/day, 4.866 hours/ns, 57.090 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    | 17.135     | 17.135     | 17.135     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14701    | 0.14701    | 0.14701    |   0.0 |  0.84
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2011     | 0.2011     | 0.2011     |   0.0 |  1.15
Other   |            | 0.03347    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325820 ave 325820 max 325820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325820
Ave neighs/atom = 162.91
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 = 252.633769575311, Press = -1.40824226833463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8448.9527   -8448.9527   -8514.5742   -8514.5742    253.96189    253.96189    23769.175    23769.175   -2718.8099   -2718.8099 
   12000   -8449.1134   -8449.1134   -8512.7165   -8512.7165    246.15079    246.15079    23677.073    23677.073    3793.2112    3793.2112 
Loop time of 17.1694 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.032 ns/day, 4.769 hours/ns, 58.243 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    | 16.747     | 16.747     | 16.747     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096411   | 0.096411   | 0.096411   |   0.0 |  0.56
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.25287    | 0.25287    | 0.25287    |   0.0 |  1.47
Other   |            | 0.07358    |            |       |  0.43

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:  324922 ave 324922 max 324922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324922
Ave neighs/atom = 162.461
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 = 252.597304897717, Press = 6.90501365470582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8449.1134   -8449.1134   -8512.7165   -8512.7165    246.15079    246.15079    23677.073    23677.073    3793.2112    3793.2112 
   13000   -8448.7139   -8448.7139   -8513.1079   -8513.1079     249.2114     249.2114    23737.597    23737.597   -550.77348   -550.77348 
Loop time of 18.2099 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.745 ns/day, 5.058 hours/ns, 54.915 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    | 17.756     | 17.756     | 17.756     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11693    | 0.11693    | 0.11693    |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28259    | 0.28259    | 0.28259    |   0.0 |  1.55
Other   |            | 0.05395    |            |       |  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:  326448 ave 326448 max 326448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326448
Ave neighs/atom = 163.224
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 = 252.439363825369, Press = 3.6810748242275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8448.7139   -8448.7139   -8513.1079   -8513.1079     249.2114     249.2114    23737.597    23737.597   -550.77348   -550.77348 
   14000   -8448.8814   -8448.8814    -8514.106    -8514.106    252.42597    252.42597    23713.215    23713.215    1024.5582    1024.5582 
Loop time of 18.2246 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.741 ns/day, 5.062 hours/ns, 54.871 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    | 17.779     | 17.779     | 17.779     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066997   | 0.066997   | 0.066997   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30338    | 0.30338    | 0.30338    |   0.0 |  1.66
Other   |            | 0.07474    |            |       |  0.41

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:  325614 ave 325614 max 325614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325614
Ave neighs/atom = 162.807
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 = 252.590399447265, Press = 2.10595772621384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8448.8814   -8448.8814    -8514.106    -8514.106    252.42597    252.42597    23713.215    23713.215    1024.5582    1024.5582 
   15000    -8450.874    -8450.874   -8514.3844   -8514.3844    245.79196    245.79196    23753.525    23753.525   -1622.8898   -1622.8898 
Loop time of 18.0828 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.778 ns/day, 5.023 hours/ns, 55.301 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    | 17.7       | 17.7       | 17.7       |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1967     | 0.1967     | 0.1967     |   0.0 |  1.09
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.17214    | 0.17214    | 0.17214    |   0.0 |  0.95
Other   |            | 0.01367    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325808 ave 325808 max 325808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325808
Ave neighs/atom = 162.904
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 = 252.46872019101, Press = 3.58202001180182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8450.874    -8450.874   -8514.3844   -8514.3844    245.79196    245.79196    23753.525    23753.525   -1622.8898   -1622.8898 
   16000    -8447.626    -8447.626   -8513.3529   -8513.3529    254.36997    254.36997    23702.094    23702.094    1954.0481    1954.0481 
Loop time of 16.8182 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.137 ns/day, 4.672 hours/ns, 59.459 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.502     | 16.502     | 16.502     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059212   | 0.059212   | 0.059212   |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2235     | 0.2235     | 0.2235     |   0.0 |  1.33
Other   |            | 0.03335    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325352 ave 325352 max 325352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325352
Ave neighs/atom = 162.676
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.455995931679, Press = 1.23499728850877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -8447.626    -8447.626   -8513.3529   -8513.3529    254.36997    254.36997    23702.094    23702.094    1954.0481    1954.0481 
   17000   -8442.8993   -8442.8993   -8510.5283   -8510.5283    261.73111    261.73111      23784.4      23784.4   -3155.5196   -3155.5196 
Loop time of 17.2237 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.016 ns/day, 4.784 hours/ns, 58.060 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.96      | 16.96      | 16.96      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0573     | 0.0573     | 0.0573     |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19245    | 0.19245    | 0.19245    |   0.0 |  1.12
Other   |            | 0.01347    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  326010 ave 326010 max 326010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326010
Ave neighs/atom = 163.005
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 = 252.525950862385, Press = 4.99796952730547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8442.8993   -8442.8993   -8510.5283   -8510.5283    261.73111    261.73111      23784.4      23784.4   -3155.5196   -3155.5196 
   18000   -8448.8913   -8448.8913   -8514.3401   -8514.3401    253.29377    253.29377    23712.675    23712.675    987.60376    987.60376 
Loop time of 17.9069 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.825 ns/day, 4.974 hours/ns, 55.844 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.406     | 17.406     | 17.406     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17774    | 0.17774    | 0.17774    |   0.0 |  0.99
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30769    | 0.30769    | 0.30769    |   0.0 |  1.72
Other   |            | 0.01548    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  324058 ave 324058 max 324058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324058
Ave neighs/atom = 162.029
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 = 252.709895416474, Press = -1.45672354782493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8448.8913   -8448.8913   -8514.3401   -8514.3401    253.29377    253.29377    23712.675    23712.675    987.60376    987.60376 
   19000   -8445.0974   -8445.0974   -8511.8028   -8511.8028    258.15696    258.15696    23741.459    23741.459   -451.37099   -451.37099 
Loop time of 16.3765 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.276 ns/day, 4.549 hours/ns, 61.063 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.031     | 16.031     | 16.031     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097709   | 0.097709   | 0.097709   |   0.0 |  0.60
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23376    | 0.23376    | 0.23376    |   0.0 |  1.43
Other   |            | 0.01405    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325702 ave 325702 max 325702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325702
Ave neighs/atom = 162.851
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 = 252.792264542902, Press = 4.06709394837951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8445.0974   -8445.0974   -8511.8028   -8511.8028    258.15696    258.15696    23741.459    23741.459   -451.37099   -451.37099 
   20000   -8448.4995   -8448.4995   -8512.3783   -8512.3783    247.21763    247.21763    23736.856    23736.856   -233.81507   -233.81507 
Loop time of 16.3202 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.294 ns/day, 4.533 hours/ns, 61.274 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.988     | 15.988     | 15.988     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11639    | 0.11639    | 0.11639    |   0.0 |  0.71
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.20206    | 0.20206    | 0.20206    |   0.0 |  1.24
Other   |            | 0.01384    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325106 ave 325106 max 325106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325106
Ave neighs/atom = 162.553
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 = 252.843502773386, Press = 2.008916149964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8448.4995   -8448.4995   -8512.3783   -8512.3783    247.21763    247.21763    23736.856    23736.856   -233.81507   -233.81507 
   21000   -8446.2937   -8446.2937    -8512.234    -8512.234    255.19559    255.19559    23720.638    23720.638    833.31738    833.31738 
Loop time of 16.0958 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.368 ns/day, 4.471 hours/ns, 62.128 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.791     | 15.791     | 15.791     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097484   | 0.097484   | 0.097484   |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.96
Other   |            | 0.05372    |            |       |  0.33

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:  325434 ave 325434 max 325434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325434
Ave neighs/atom = 162.717
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 = 252.851199769826, Press = 2.9949635912066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8446.2937   -8446.2937    -8512.234    -8512.234    255.19559    255.19559    23720.638    23720.638    833.31738    833.31738 
   22000   -8451.7644   -8451.7644   -8515.1064   -8515.1064    245.13991    245.13991    23750.325    23750.325   -1785.7064   -1785.7064 
Loop time of 14.7717 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.849 ns/day, 4.103 hours/ns, 67.697 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.431     | 14.431     | 14.431     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15619    | 0.15619    | 0.15619    |   0.0 |  1.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17077    | 0.17077    | 0.17077    |   0.0 |  1.16
Other   |            | 0.01349    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325634 ave 325634 max 325634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325634
Ave neighs/atom = 162.817
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 = 252.776524825837, Press = 1.41983475387582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8451.7644   -8451.7644   -8515.1064   -8515.1064    245.13991    245.13991    23750.325    23750.325   -1785.7064   -1785.7064 
   23000   -8447.1703   -8447.1703   -8513.0264   -8513.0264    254.86972    254.86972     23693.53     23693.53    2322.7739    2322.7739 
Loop time of 14.2041 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.083 ns/day, 3.946 hours/ns, 70.402 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.844     | 13.844     | 13.844     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055978   | 0.055978   | 0.055978   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27024    | 0.27024    | 0.27024    |   0.0 |  1.90
Other   |            | 0.03357    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325400 ave 325400 max 325400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325400
Ave neighs/atom = 162.7
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 = 252.734224725089, Press = -0.0164240452791129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8447.1703   -8447.1703   -8513.0264   -8513.0264    254.86972    254.86972     23693.53     23693.53    2322.7739    2322.7739 
   24000   -8450.6187   -8450.6187   -8514.8825   -8514.8825    248.70753    248.70753     23745.39     23745.39   -1320.1551   -1320.1551 
Loop time of 14.1609 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.101 ns/day, 3.934 hours/ns, 70.617 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.808     | 13.808     | 13.808     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15643    | 0.15643    | 0.15643    |   0.0 |  1.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.14297    | 0.14297    | 0.14297    |   0.0 |  1.01
Other   |            | 0.05369    |            |       |  0.38

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:  326034 ave 326034 max 326034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326034
Ave neighs/atom = 163.017
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 = 252.670892947373, Press = 3.20615028008548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8450.6187   -8450.6187   -8514.8825   -8514.8825    248.70753    248.70753     23745.39     23745.39   -1320.1551   -1320.1551 
   25000   -8449.0655   -8449.0655    -8514.045    -8514.045    251.47713    251.47713    23712.374    23712.374    1024.4569    1024.4569 
Loop time of 12.5964 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.859 ns/day, 3.499 hours/ns, 79.388 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.335     | 12.335     | 12.335     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05595    | 0.05595    | 0.05595    |   0.0 |  0.44
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.19206    | 0.19206    | 0.19206    |   0.0 |  1.52
Other   |            | 0.01357    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325522 ave 325522 max 325522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325522
Ave neighs/atom = 162.761
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 = 252.719588213557, Press = -0.377743259050111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8449.0655   -8449.0655    -8514.045    -8514.045    251.47713    251.47713    23712.374    23712.374    1024.4569    1024.4569 
   26000   -8444.0736   -8444.0736   -8510.5185   -8510.5185     257.1485     257.1485    23738.913    23738.913   -197.93305   -197.93305 
Loop time of 13.7165 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.299 ns/day, 3.810 hours/ns, 72.905 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.495     | 13.495     | 13.495     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07632    | 0.07632    | 0.07632    |   0.0 |  0.56
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.13179    | 0.13179    | 0.13179    |   0.0 |  0.96
Other   |            | 0.01346    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325904 ave 325904 max 325904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325904
Ave neighs/atom = 162.952
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 = 252.804820132158, Press = 3.43619864448928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8444.0736   -8444.0736   -8510.5185   -8510.5185     257.1485     257.1485    23738.913    23738.913   -197.93305   -197.93305 
   27000   -8448.4859   -8448.4859    -8513.014    -8513.014    249.73043    249.73043     23727.33     23727.33    80.868733    80.868733 
Loop time of 12.9371 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.678 ns/day, 3.594 hours/ns, 77.297 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.674     | 12.674     | 12.674     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056949   | 0.056949   | 0.056949   |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19182    | 0.19182    | 0.19182    |   0.0 |  1.48
Other   |            | 0.01407    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  324794 ave 324794 max 324794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324794
Ave neighs/atom = 162.397
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 = 252.896511255008, Press = 0.06898633397664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8448.4859   -8448.4859    -8513.014    -8513.014    249.73043    249.73043     23727.33     23727.33    80.868733    80.868733 
   28000   -8443.9565   -8443.9565   -8510.1062   -8510.1062    256.00631    256.00631    23741.933    23741.933   -218.78705   -218.78705 
Loop time of 12.2872 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.032 ns/day, 3.413 hours/ns, 81.385 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.085     | 12.085     | 12.085     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076442   | 0.076442   | 0.076442   |   0.0 |  0.62
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11228    | 0.11228    | 0.11228    |   0.0 |  0.91
Other   |            | 0.01354    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325296 ave 325296 max 325296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325296
Ave neighs/atom = 162.648
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 = 253.012490461762, Press = 1.98401018362076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8443.9565   -8443.9565   -8510.1062   -8510.1062    256.00631    256.00631    23741.933    23741.933   -218.78705   -218.78705 
   29000   -8446.5957   -8446.5957   -8512.4627   -8512.4627    254.91212    254.91212    23732.981    23732.981    24.671507    24.671507 
Loop time of 12.9719 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.661 ns/day, 3.603 hours/ns, 77.090 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.773     | 12.773     | 12.773     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056319   | 0.056319   | 0.056319   |   0.0 |  0.43
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12882    | 0.12882    | 0.12882    |   0.0 |  0.99
Other   |            | 0.01366    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  325040 ave 325040 max 325040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325040
Ave neighs/atom = 162.52
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23729.9492036951

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0