# 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 3.519999980926514*${_u_distance}
variable latticeconst_converted equal 3.519999980926514*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998092651
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000503063 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_477692857359_000-files/b'Ni.adp' Ni
Reading potential file ./SM_477692857359_000-files/b'Ni.adp' with DATE: 2011-06-20
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2072910155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2072910155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2072910155 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 = 7.168
  ghost atom cutoff = 7.168
  binsize = 3.584, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.207    43614.207    3204.6238    3204.6238 
    1000   -17528.751   -17528.751   -17663.516   -17663.516    260.71222    260.71222    43911.222    43911.222   -1757.5335   -1757.5335 
Loop time of 39.9151 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.165 ns/day, 11.088 hours/ns, 25.053 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.42      | 39.42      | 39.42      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.28
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.35949    | 0.35949    | 0.35949    |   0.0 |  0.90
Other   |            | 0.02206    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17528.751   -17528.751   -17663.516   -17663.516    260.71222    260.71222    43911.222    43911.222   -1757.5335   -1757.5335 
    2000   -17538.068   -17538.068    -17667.05    -17667.05    249.52532    249.52532    43836.492    43836.492    894.84277    894.84277 
Loop time of 41.4803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.083 ns/day, 11.522 hours/ns, 24.108 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.976     | 40.976     | 40.976     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16456    | 0.16456    | 0.16456    |   0.0 |  0.40
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.29982    | 0.29982    | 0.29982    |   0.0 |  0.72
Other   |            | 0.03995    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8122 ave 8122 max 8122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278909 ave 278909 max 278909 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278909
Ave neighs/atom = 69.7272
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.068   -17538.068    -17667.05    -17667.05    249.52532    249.52532    43836.492    43836.492    894.84277    894.84277 
    3000   -17536.162   -17536.162   -17667.428   -17667.428    253.94306    253.94306    43879.402    43879.402   -670.52103   -670.52103 
Loop time of 39.6185 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.181 ns/day, 11.005 hours/ns, 25.241 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.185     | 39.185     | 39.185     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094111   | 0.094111   | 0.094111   |   0.0 |  0.24
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3182     | 0.3182     | 0.3182     |   0.0 |  0.80
Other   |            | 0.02163    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279051 ave 279051 max 279051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279051
Ave neighs/atom = 69.7627
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17536.162   -17536.162   -17667.428   -17667.428    253.94306    253.94306    43879.402    43879.402   -670.52103   -670.52103 
    4000   -17534.042   -17534.042   -17669.232   -17669.232    261.53438    261.53438    43869.433    43869.433   -248.72841   -248.72841 
Loop time of 40.7827 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.119 ns/day, 11.329 hours/ns, 24.520 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.305     | 40.305     | 40.305     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15486    | 0.15486    | 0.15486    |   0.0 |  0.38
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.30041    | 0.30041    | 0.30041    |   0.0 |  0.74
Other   |            | 0.02218    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279013 ave 279013 max 279013 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279013
Ave neighs/atom = 69.7532
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17534.042   -17534.042   -17669.232   -17669.232    261.53438    261.53438    43869.433    43869.433   -248.72841   -248.72841 
    5000   -17538.292   -17538.292   -17671.263   -17671.263    257.24152    257.24152    43848.871    43848.871    418.99984    418.99984 
Loop time of 41.9945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.252     | 41.252     | 41.252     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20457    | 0.20457    | 0.20457    |   0.0 |  0.49
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45532    | 0.45532    | 0.45532    |   0.0 |  1.08
Other   |            | 0.08223    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279056 ave 279056 max 279056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279056
Ave neighs/atom = 69.764
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.294387186036, Press = 432.905354834924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17538.292   -17538.292   -17671.263   -17671.263    257.24152    257.24152    43848.871    43848.871    418.99984    418.99984 
    6000   -17534.035   -17534.035       -17663       -17663    249.49242    249.49242    43885.863    43885.863   -770.64327   -770.64327 
Loop time of 40.9803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.108 ns/day, 11.383 hours/ns, 24.402 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.475     | 40.475     | 40.475     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13419    | 0.13419    | 0.13419    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31872    | 0.31872    | 0.31872    |   0.0 |  0.78
Other   |            | 0.05209    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279024 ave 279024 max 279024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279024
Ave neighs/atom = 69.756
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 = 252.593323788957, Press = -4.55635794532762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.035   -17534.035       -17663       -17663    249.49242    249.49242    43885.863    43885.863   -770.64327   -770.64327 
    7000   -17538.019   -17538.019   -17667.455   -17667.455    250.40237    250.40237    43821.276    43821.276    1635.7912    1635.7912 
Loop time of 40.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.121 ns/day, 11.317 hours/ns, 24.545 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.273     | 40.273     | 40.273     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09362    | 0.09362    | 0.09362    |   0.0 |  0.23
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.33391    | 0.33391    | 0.33391    |   0.0 |  0.82
Other   |            | 0.0417     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8110 ave 8110 max 8110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278950 ave 278950 max 278950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278950
Ave neighs/atom = 69.7375
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 = 252.914755809147, Press = 18.334645299624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.019   -17538.019   -17667.455   -17667.455    250.40237    250.40237    43821.276    43821.276    1635.7912    1635.7912 
    8000   -17534.194   -17534.194   -17665.347   -17665.347    253.72436    253.72436    43943.068    43943.068   -3058.7156   -3058.7156 
Loop time of 41.1606 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.099 ns/day, 11.433 hours/ns, 24.295 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.528     | 40.528     | 40.528     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11457    | 0.11457    | 0.11457    |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43579    | 0.43579    | 0.43579    |   0.0 |  1.06
Other   |            | 0.08201    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279063 ave 279063 max 279063 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279063
Ave neighs/atom = 69.7657
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 = 253.003318414032, Press = -4.63090700922961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17534.194   -17534.194   -17665.347   -17665.347    253.72436    253.72436    43943.068    43943.068   -3058.7156   -3058.7156 
    9000   -17534.288   -17534.288   -17667.185   -17667.185    257.09836    257.09836     43819.73     43819.73    1801.8707    1801.8707 
Loop time of 41.5218 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.081 ns/day, 11.534 hours/ns, 24.084 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    | 40.952     | 40.952     | 40.952     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21475    | 0.21475    | 0.21475    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30303    | 0.30303    | 0.30303    |   0.0 |  0.73
Other   |            | 0.05172    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8125 ave 8125 max 8125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278902 ave 278902 max 278902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278902
Ave neighs/atom = 69.7255
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 = 252.779883174386, Press = 3.93941672044072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17534.288   -17534.288   -17667.185   -17667.185    257.09836    257.09836     43819.73     43819.73    1801.8707    1801.8707 
   10000   -17535.893   -17535.893   -17666.816   -17666.816    253.27904    253.27904     43884.47     43884.47   -748.27727   -748.27727 
Loop time of 41.9082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.641 hours/ns, 23.862 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.509     | 41.509     | 41.509     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053448   | 0.053448   | 0.053448   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32391    | 0.32391    | 0.32391    |   0.0 |  0.77
Other   |            | 0.02177    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8135 ave 8135 max 8135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279086 ave 279086 max 279086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279086
Ave neighs/atom = 69.7715
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 = 252.959133774886, Press = 5.63350025557537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17535.893   -17535.893   -17666.816   -17666.816    253.27904    253.27904     43884.47     43884.47   -748.27727   -748.27727 
   11000   -17533.612   -17533.612    -17666.86    -17666.86    257.77705    257.77705     43852.51     43852.51    466.05748    466.05748 
Loop time of 40.6554 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.125 ns/day, 11.293 hours/ns, 24.597 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.115     | 40.115     | 40.115     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073823   | 0.073823   | 0.073823   |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42488    | 0.42488    | 0.42488    |   0.0 |  1.05
Other   |            | 0.04212    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8120 ave 8120 max 8120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279023 ave 279023 max 279023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279023
Ave neighs/atom = 69.7558
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 = 252.956336536631, Press = -0.992000192833015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17533.612   -17533.612    -17666.86    -17666.86    257.77705    257.77705     43852.51     43852.51    466.05748    466.05748 
   12000   -17538.336   -17538.336   -17668.748   -17668.748    252.29016    252.29016    43873.016    43873.016   -564.29009   -564.29009 
Loop time of 38.7361 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.230 ns/day, 10.760 hours/ns, 25.816 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.326     | 38.326     | 38.326     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073744   | 0.073744   | 0.073744   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23395    | 0.23395    | 0.23395    |   0.0 |  0.60
Other   |            | 0.102      |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8133 ave 8133 max 8133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279046 ave 279046 max 279046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279046
Ave neighs/atom = 69.7615
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 = 252.930977127302, Press = 4.85227777399812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17538.336   -17538.336   -17668.748   -17668.748    252.29016    252.29016    43873.016    43873.016   -564.29009   -564.29009 
   13000   -17534.653   -17534.653   -17667.504   -17667.504    257.00889    257.00889    43839.102    43839.102    943.81207    943.81207 
Loop time of 39.8817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.166 ns/day, 11.078 hours/ns, 25.074 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.412     | 39.412     | 39.412     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074014   | 0.074014   | 0.074014   |   0.0 |  0.19
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.35362    | 0.35362    | 0.35362    |   0.0 |  0.89
Other   |            | 0.04248    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8155 ave 8155 max 8155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279038 ave 279038 max 279038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279038
Ave neighs/atom = 69.7595
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 = 252.874644729159, Press = -3.09884448689733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17534.653   -17534.653   -17667.504   -17667.504    257.00889    257.00889    43839.102    43839.102    943.81207    943.81207 
   14000   -17536.804   -17536.804   -17667.999   -17667.999    253.80472    253.80472    43878.809    43878.809   -665.24947   -665.24947 
Loop time of 40.6627 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.125 ns/day, 11.295 hours/ns, 24.593 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.184     | 40.184     | 40.184     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073882   | 0.073882   | 0.073882   |   0.0 |  0.18
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.38294    | 0.38294    | 0.38294    |   0.0 |  0.94
Other   |            | 0.02194    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279015 ave 279015 max 279015 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279015
Ave neighs/atom = 69.7537
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 = 252.750527207106, Press = 8.3499514537695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17536.804   -17536.804   -17667.999   -17667.999    253.80472    253.80472    43878.809    43878.809   -665.24947   -665.24947 
   15000    -17536.95    -17536.95   -17667.434   -17667.434    252.43003    252.43003    43868.869    43868.869   -338.93867   -338.93867 
Loop time of 40.3252 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.143 ns/day, 11.201 hours/ns, 24.798 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.611     | 39.611     | 39.611     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4479     | 0.4479     | 0.4479     |   0.0 |  1.11
Other   |            | 0.06195    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278973 ave 278973 max 278973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278973
Ave neighs/atom = 69.7433
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 = 252.713613659573, Press = -3.65969021139013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17536.95    -17536.95   -17667.434   -17667.434    252.43003    252.43003    43868.869    43868.869   -338.93867   -338.93867 
   16000   -17534.738   -17534.738   -17665.164   -17665.164    252.31916    252.31916    43850.283    43850.283    508.98148    508.98148 
Loop time of 40.0866 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.155 ns/day, 11.135 hours/ns, 24.946 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.576     | 39.576     | 39.576     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14404    | 0.14404    | 0.14404    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34461    | 0.34461    | 0.34461    |   0.0 |  0.86
Other   |            | 0.02186    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8132 ave 8132 max 8132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278964 ave 278964 max 278964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278964
Ave neighs/atom = 69.741
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 = 252.692639724842, Press = 4.91624727195359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17534.738   -17534.738   -17665.164   -17665.164    252.31916    252.31916    43850.283    43850.283    508.98148    508.98148 
   17000   -17536.747   -17536.747   -17666.008   -17666.008     250.0641     250.0641    43882.537    43882.537    -759.5938    -759.5938 
Loop time of 38.029 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.272 ns/day, 10.564 hours/ns, 26.296 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.459     | 37.459     | 37.459     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15377    | 0.15377    | 0.15377    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37452    | 0.37452    | 0.37452    |   0.0 |  0.98
Other   |            | 0.04193    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8145 ave 8145 max 8145 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279010 ave 279010 max 279010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279010
Ave neighs/atom = 69.7525
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 = 252.761150485655, Press = -0.822188454297394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17536.747   -17536.747   -17666.008   -17666.008     250.0641     250.0641    43882.537    43882.537    -759.5938    -759.5938 
   18000   -17534.592   -17534.592   -17665.901   -17665.901    254.02702    254.02702    43827.437    43827.437    1538.2971    1538.2971 
Loop time of 37.5056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.304 ns/day, 10.418 hours/ns, 26.663 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.084     | 37.084     | 37.084     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093805   | 0.093805   | 0.093805   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28546    | 0.28546    | 0.28546    |   0.0 |  0.76
Other   |            | 0.04208    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8132 ave 8132 max 8132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279019 ave 279019 max 279019 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279019
Ave neighs/atom = 69.7548
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 = 252.817265978445, Press = 3.0398322925296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17534.592   -17534.592   -17665.901   -17665.901    254.02702    254.02702    43827.437    43827.437    1538.2971    1538.2971 
   19000   -17531.157   -17531.157   -17666.158   -17666.158    261.16924    261.16924    43938.854    43938.854   -2928.0823   -2928.0823 
Loop time of 36.9797 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.336 ns/day, 10.272 hours/ns, 27.042 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.522     | 36.522     | 36.522     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093425   | 0.093425   | 0.093425   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34288    | 0.34288    | 0.34288    |   0.0 |  0.93
Other   |            | 0.02156    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279022 ave 279022 max 279022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279022
Ave neighs/atom = 69.7555
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 = 252.845607521198, Press = -0.491658653114825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17531.157   -17531.157   -17666.158   -17666.158    261.16924    261.16924    43938.854    43938.854   -2928.0823   -2928.0823 
   20000   -17537.276   -17537.276    -17664.96    -17664.96    247.01203    247.01203    43803.199    43803.199    2367.5429    2367.5429 
Loop time of 37.3978 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.310 ns/day, 10.388 hours/ns, 26.740 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.898     | 36.898     | 36.898     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15366    | 0.15366    | 0.15366    |   0.0 |  0.41
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.32414    | 0.32414    | 0.32414    |   0.0 |  0.87
Other   |            | 0.02183    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8132 ave 8132 max 8132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278897 ave 278897 max 278897 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278897
Ave neighs/atom = 69.7242
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 = 252.96224487254, Press = 0.490968381478861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17537.276   -17537.276    -17664.96    -17664.96    247.01203    247.01203    43803.199    43803.199    2367.5429    2367.5429 
   21000    -17530.29    -17530.29   -17666.446   -17666.446    263.40314    263.40314    43887.811    43887.811   -863.73845   -863.73845 
Loop time of 38.5023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.244 ns/day, 10.695 hours/ns, 25.972 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.871     | 37.871     | 37.871     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45503    | 0.45503    | 0.45503    |   0.0 |  1.18
Other   |            | 0.06218    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278993 ave 278993 max 278993 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278993
Ave neighs/atom = 69.7482
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 = 253.018099117054, Press = 1.85037501741183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17530.29    -17530.29   -17666.446   -17666.446    263.40314    263.40314    43887.811    43887.811   -863.73845   -863.73845 
   22000     -17537.7     -17537.7   -17666.945   -17666.945    250.03375    250.03375    43846.923    43846.923    545.70261    545.70261 
Loop time of 46.0199 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.877 ns/day, 12.783 hours/ns, 21.730 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.499     | 45.499     | 45.499     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09429    | 0.09429    | 0.09429    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3448     | 0.3448     | 0.3448     |   0.0 |  0.75
Other   |            | 0.08204    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278936 ave 278936 max 278936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278936
Ave neighs/atom = 69.734
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
43862.9606166918

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0