# 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 3.519618335366251*${_u_distance}
variable latticeconst_converted equal 3.519618335366251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961833536625
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00036788 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ni__MO_593762436933_000
pair_coeff    * * Ni
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 43600.0226057633    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*1*${_u_distance})
variable      V0_metal equal 43600.0226057633/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.0226057633*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43600.0226057633 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 = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.132   -17669.132   -17799.988   -17799.988       253.15       253.15    43600.023    43600.023     3205.965     3205.965 
    1000   -17526.148   -17526.148     -17664.9     -17664.9    268.42514    268.42514     44066.77     44066.77   -2154.0983   -2154.0983 
Loop time of 41.5608 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.079 ns/day, 11.545 hours/ns, 24.061 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.754     | 40.754     | 40.754     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19528    | 0.19528    | 0.19528    |   0.0 |  0.47
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.53018    | 0.53018    | 0.53018    |   0.0 |  1.28
Other   |            | 0.08124    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17526.148   -17526.148     -17664.9     -17664.9    268.42514    268.42514     44066.77     44066.77   -2154.0983   -2154.0983 
    2000   -17537.615   -17537.615   -17666.563   -17666.563    249.45969    249.45969    43996.235    43996.235    82.533443    82.533443 
Loop time of 41.0053 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.107 ns/day, 11.390 hours/ns, 24.387 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.104     | 40.104     | 40.104     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2042     | 0.2042     | 0.2042     |   0.0 |  0.50
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.60491    | 0.60491    | 0.60491    |   0.0 |  1.48
Other   |            | 0.09216    |            |       |  0.22

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675540 ave 675540 max 675540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675540
Ave neighs/atom = 168.885
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.615   -17537.615   -17666.563   -17666.563    249.45969    249.45969    43996.235    43996.235    82.533443    82.533443 
    3000   -17532.974   -17532.974   -17663.916   -17663.916    253.31602    253.31602    43997.576    43997.576    414.10371    414.10371 
Loop time of 40.6167 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.127 ns/day, 11.282 hours/ns, 24.620 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.903     | 39.903     | 39.903     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22312    | 0.22312    | 0.22312    |   0.0 |  0.55
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44895    | 0.44895    | 0.44895    |   0.0 |  1.11
Other   |            | 0.04126    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677164 ave 677164 max 677164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677164
Ave neighs/atom = 169.291
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17532.974   -17532.974   -17663.916   -17663.916    253.31602    253.31602    43997.576    43997.576    414.10371    414.10371 
    4000   -17534.517   -17534.517   -17662.048   -17662.048    246.71761    246.71761    43990.202    43990.202    736.06412    736.06412 
Loop time of 40.4482 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.613     | 39.613     | 39.613     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2037     | 0.2037     | 0.2037     |   0.0 |  0.50
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.51996    | 0.51996    | 0.51996    |   0.0 |  1.29
Other   |            | 0.1114     |            |       |  0.28

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677580 ave 677580 max 677580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677580
Ave neighs/atom = 169.395
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17534.517   -17534.517   -17662.048   -17662.048    246.71761    246.71761    43990.202    43990.202    736.06412    736.06412 
    5000   -17534.319   -17534.319   -17667.262   -17667.262    257.18788    257.18788    43992.438    43992.438    244.23739    244.23739 
Loop time of 40.2389 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.147 ns/day, 11.177 hours/ns, 24.852 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.549     | 39.549     | 39.549     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19895    | 0.19895    | 0.19895    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43939    | 0.43939    | 0.43939    |   0.0 |  1.09
Other   |            | 0.05123    |            |       |  0.13

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676624 ave 676624 max 676624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676624
Ave neighs/atom = 169.156
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 = 256.076825060296, Press = -123.638738529853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17534.319   -17534.319   -17667.262   -17667.262    257.18788    257.18788    43992.438    43992.438    244.23739    244.23739 
    6000   -17532.895   -17532.895   -17668.967   -17668.967    263.24143    263.24143    44011.362    44011.362   -604.24665   -604.24665 
Loop time of 39.5753 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.183 ns/day, 10.993 hours/ns, 25.268 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.833     | 38.833     | 38.833     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18377    | 0.18377    | 0.18377    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46664    | 0.46664    | 0.46664    |   0.0 |  1.18
Other   |            | 0.09146    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677716 ave 677716 max 677716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677716
Ave neighs/atom = 169.429
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 = 252.945419567881, Press = 8.12500058308922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17532.895   -17532.895   -17668.967   -17668.967    263.24143    263.24143    44011.362    44011.362   -604.24665   -604.24665 
    7000   -17536.614   -17536.614   -17666.151   -17666.151      250.598      250.598    44040.094    44040.094   -1507.1037   -1507.1037 
Loop time of 38.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.242 ns/day, 10.706 hours/ns, 25.946 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.76      | 37.76      | 37.76      |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29411    | 0.29411    | 0.29411    |   0.0 |  0.76
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42575    | 0.42575    | 0.42575    |   0.0 |  1.10
Other   |            | 0.06135    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677554 ave 677554 max 677554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677554
Ave neighs/atom = 169.388
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 = 253.187166377919, Press = -20.2078249239641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17536.614   -17536.614   -17666.151   -17666.151      250.598      250.598    44040.094    44040.094   -1507.1037   -1507.1037 
    8000   -17532.207   -17532.207   -17665.628   -17665.628    258.11132    258.11132    43952.903    43952.903     2003.608     2003.608 
Loop time of 38.4845 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.690 hours/ns, 25.984 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.655     | 37.655     | 37.655     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19352    | 0.19352    | 0.19352    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.57494    | 0.57494    | 0.57494    |   0.0 |  1.49
Other   |            | 0.06139    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675966 ave 675966 max 675966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675966
Ave neighs/atom = 168.992
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 = 253.105615777772, Press = -12.393201898745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17532.207   -17532.207   -17665.628   -17665.628    258.11132    258.11132    43952.903    43952.903     2003.608     2003.608 
    9000   -17533.514   -17533.514   -17665.691   -17665.691    255.70568    255.70568    43994.859    43994.859    316.52445    316.52445 
Loop time of 38.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.651 hours/ns, 26.080 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.627     | 37.627     | 37.627     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11389    | 0.11389    | 0.11389    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52011    | 0.52011    | 0.52011    |   0.0 |  1.36
Other   |            | 0.08145    |            |       |  0.21

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678872 ave 678872 max 678872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678872
Ave neighs/atom = 169.718
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 = 253.027167931536, Press = 9.01408823979123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17533.514   -17533.514   -17665.691   -17665.691    255.70568    255.70568    43994.859    43994.859    316.52445    316.52445 
   10000    -17538.21    -17538.21   -17664.298   -17664.298    243.92531    243.92531    44018.424    44018.424   -633.05338   -633.05338 
Loop time of 38.4623 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.246 ns/day, 10.684 hours/ns, 25.999 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.841     | 37.841     | 37.841     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13388    | 0.13388    | 0.13388    |   0.0 |  0.35
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.4656     | 0.4656     | 0.4656     |   0.0 |  1.21
Other   |            | 0.02133    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677340 ave 677340 max 677340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677340
Ave neighs/atom = 169.335
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 = 252.858892081426, Press = -2.90158582095181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17538.21    -17538.21   -17664.298   -17664.298    243.92531    243.92531    44018.424    44018.424   -633.05338   -633.05338 
   11000   -17535.069   -17535.069   -17667.022   -17667.022    255.27075    255.27075    43988.687    43988.687    381.57177    381.57177 
Loop time of 38.6524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.235 ns/day, 10.737 hours/ns, 25.872 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.051     | 38.051     | 38.051     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.154      | 0.154      | 0.154      |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3858     | 0.3858     | 0.3858     |   0.0 |  1.00
Other   |            | 0.0615     |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676260 ave 676260 max 676260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676260
Ave neighs/atom = 169.065
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 = 252.642228942862, Press = -3.258808038598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17535.069   -17535.069   -17667.022   -17667.022    255.27075    255.27075    43988.687    43988.687    381.57177    381.57177 
   12000   -17536.886   -17536.886   -17666.637   -17666.637    251.01159    251.01159    43985.668    43985.668    505.52187    505.52187 
Loop time of 38.6672 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.234 ns/day, 10.741 hours/ns, 25.862 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.957     | 37.957     | 37.957     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23388    | 0.23388    | 0.23388    |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43508    | 0.43508    | 0.43508    |   0.0 |  1.13
Other   |            | 0.04139    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677658 ave 677658 max 677658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677658
Ave neighs/atom = 169.415
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 = 252.679152078776, Press = 2.94612432708733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17536.886   -17536.886   -17666.637   -17666.637    251.01159    251.01159    43985.668    43985.668    505.52187    505.52187 
   13000   -17537.001   -17537.001   -17668.226   -17668.226    253.86445    253.86445    44049.038    44049.038   -2067.2305   -2067.2305 
Loop time of 37.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.277 ns/day, 10.538 hours/ns, 26.360 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.958     | 36.958     | 36.958     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21326    | 0.21326    | 0.21326    |   0.0 |  0.56
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.60431    | 0.60431    | 0.60431    |   0.0 |  1.59
Other   |            | 0.1616     |            |       |  0.43

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677558 ave 677558 max 677558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677558
Ave neighs/atom = 169.389
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 = 252.489771262258, Press = -1.52985563363203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17537.001   -17537.001   -17668.226   -17668.226    253.86445    253.86445    44049.038    44049.038   -2067.2305   -2067.2305 
   14000   -17531.534   -17531.534   -17662.312   -17662.312    252.99815    252.99815    43978.865    43978.865    1258.9914    1258.9914 
Loop time of 37.1528 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.320 hours/ns, 26.916 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    | 36.573     | 36.573     | 36.573     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13349    | 0.13349    | 0.13349    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3046     | 0.3046     | 0.3046     |   0.0 |  0.82
Other   |            | 0.1416     |            |       |  0.38

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676866 ave 676866 max 676866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676866
Ave neighs/atom = 169.216
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 = 252.56848496352, Press = -3.25883463124411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17531.534   -17531.534   -17662.312   -17662.312    252.99815    252.99815    43978.865    43978.865    1258.9914    1258.9914 
   15000   -17532.602   -17532.602   -17662.617   -17662.617    251.52236    251.52236    43985.514    43985.514    915.15985    915.15985 
Loop time of 36.7518 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.209 hours/ns, 27.210 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.112     | 36.112     | 36.112     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21396    | 0.21396    | 0.21396    |   0.0 |  0.58
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38468    | 0.38468    | 0.38468    |   0.0 |  1.05
Other   |            | 0.04138    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677778 ave 677778 max 677778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677778
Ave neighs/atom = 169.445
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 = 252.62287903591, Press = 2.91974248134954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17532.602   -17532.602   -17662.617   -17662.617    251.52236    251.52236    43985.514    43985.514    915.15985    915.15985 
   16000   -17541.407   -17541.407   -17667.073   -17667.073    243.11063    243.11063    44040.886    44040.886   -1772.1395   -1772.1395 
Loop time of 32.684 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.643 ns/day, 9.079 hours/ns, 30.596 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.842     | 31.842     | 31.842     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24935    | 0.24935    | 0.24935    |   0.0 |  0.76
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46707    | 0.46707    | 0.46707    |   0.0 |  1.43
Other   |            | 0.1251     |            |       |  0.38

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677218 ave 677218 max 677218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677218
Ave neighs/atom = 169.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.593500059073, Press = -1.66281772226062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17541.407   -17541.407   -17667.073   -17667.073    243.11063    243.11063    44040.886    44040.886   -1772.1395   -1772.1395 
   17000    -17533.99    -17533.99   -17664.111   -17664.111    251.72734    251.72734    43971.636    43971.636    1302.4202    1302.4202 
Loop time of 34.7573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.486 ns/day, 9.655 hours/ns, 28.771 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    | 34.056     | 34.056     | 34.056     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1739     | 0.1739     | 0.1739     |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44627    | 0.44627    | 0.44627    |   0.0 |  1.28
Other   |            | 0.08142    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676454 ave 676454 max 676454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676454
Ave neighs/atom = 169.113
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 = 252.521434464765, Press = -3.73300095176249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17533.99    -17533.99   -17664.111   -17664.111    251.72734    251.72734    43971.636    43971.636    1302.4202    1302.4202 
   18000   -17535.793   -17535.793   -17666.735   -17666.735    253.31693    253.31693    43982.588    43982.588    637.16531    637.16531 
Loop time of 36.0236 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.398 ns/day, 10.007 hours/ns, 27.760 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.292     | 35.292     | 35.292     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20486    | 0.20486    | 0.20486    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46514    | 0.46514    | 0.46514    |   0.0 |  1.29
Other   |            | 0.06148    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677320 ave 677320 max 677320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677320
Ave neighs/atom = 169.33
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.574453717985, Press = 1.03101015737321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17535.793   -17535.793   -17666.735   -17666.735    253.31693    253.31693    43982.588    43982.588    637.16531    637.16531 
   19000    -17530.39    -17530.39   -17661.043   -17661.043     252.7586     252.7586    44024.801    44024.801   -418.42939   -418.42939 
Loop time of 36.5358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.365 ns/day, 10.149 hours/ns, 27.370 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.935     | 35.935     | 35.935     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36465    | 0.36465    | 0.36465    |   0.0 |  1.00
Other   |            | 0.1013     |            |       |  0.28

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677990 ave 677990 max 677990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677990
Ave neighs/atom = 169.498
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.663074310875, Press = -0.612201477964646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17530.39    -17530.39   -17661.043   -17661.043     252.7586     252.7586    44024.801    44024.801   -418.42939   -418.42939 
   20000   -17536.603   -17536.603   -17667.021   -17667.021    252.30279    252.30279    43988.132    43988.132    380.96677    380.96677 
Loop time of 33.3104 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.594 ns/day, 9.253 hours/ns, 30.021 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.821     | 32.821     | 32.821     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072665   | 0.072665   | 0.072665   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39582    | 0.39582    | 0.39582    |   0.0 |  1.19
Other   |            | 0.02129    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676352 ave 676352 max 676352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676352
Ave neighs/atom = 169.088
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 = 252.710454495768, Press = -1.85441850996075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17536.603   -17536.603   -17667.021   -17667.021    252.30279    252.30279    43988.132    43988.132    380.96677    380.96677 
   21000   -17537.148   -17537.148    -17665.87    -17665.87    249.02144    249.02144    43979.087    43979.087    789.89069    789.89069 
Loop time of 34.5183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.588 hours/ns, 28.970 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.738     | 33.738     | 33.738     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19347    | 0.19347    | 0.19347    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46509    | 0.46509    | 0.46509    |   0.0 |  1.35
Other   |            | 0.1213     |            |       |  0.35

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677556 ave 677556 max 677556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677556
Ave neighs/atom = 169.389
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 = 252.737766195802, Press = 0.773874647413063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17537.148   -17537.148    -17665.87    -17665.87    249.02144    249.02144    43979.087    43979.087    789.89069    789.89069 
   22000   -17535.844   -17535.844   -17666.158   -17666.158     252.1004     252.1004    44048.656    44048.656   -1816.8165   -1816.8165 
Loop time of 33.9427 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.545 ns/day, 9.429 hours/ns, 29.461 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    | 33.364     | 33.364     | 33.364     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17303    | 0.17303    | 0.17303    |   0.0 |  0.51
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.38427    | 0.38427    | 0.38427    |   0.0 |  1.13
Other   |            | 0.02119    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677370 ave 677370 max 677370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677370
Ave neighs/atom = 169.343
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 = 252.747289396863, Press = -0.230804639323828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17535.844   -17535.844   -17666.158   -17666.158     252.1004     252.1004    44048.656    44048.656   -1816.8165   -1816.8165 
   23000   -17531.483   -17531.483   -17662.682   -17662.682    253.81453    253.81453    44004.543    44004.543    264.34708    264.34708 
Loop time of 33.5603 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.574 ns/day, 9.322 hours/ns, 29.797 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    | 32.979     | 32.979     | 32.979     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13257    | 0.13257    | 0.13257    |   0.0 |  0.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.40761    | 0.40761    | 0.40761    |   0.0 |  1.21
Other   |            | 0.04133    |            |       |  0.12

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675848 ave 675848 max 675848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675848
Ave neighs/atom = 168.962
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 = 252.734530070749, Press = -4.50534457628582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17531.483   -17531.483   -17662.682   -17662.682    253.81453    253.81453    44004.543    44004.543    264.34708    264.34708 
   24000    -17534.42    -17534.42   -17665.521   -17665.521    253.62357    253.62357    43969.533    43969.533    1326.2705    1326.2705 
Loop time of 32.1048 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.691 ns/day, 8.918 hours/ns, 31.148 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.557     | 31.557     | 31.557     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10302    | 0.10302    | 0.10302    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42398    | 0.42398    | 0.42398    |   0.0 |  1.32
Other   |            | 0.02122    |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676672 ave 676672 max 676672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676672
Ave neighs/atom = 169.168
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 = 252.766151132715, Press = 0.703596524226625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17534.42    -17534.42   -17665.521   -17665.521    253.62357    253.62357    43969.533    43969.533    1326.2705    1326.2705 
   25000   -17533.675   -17533.675   -17662.987   -17662.987    250.16346    250.16346    44020.552    44020.552   -447.23887   -447.23887 
Loop time of 33.6906 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.565 ns/day, 9.358 hours/ns, 29.682 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.08      | 33.08      | 33.08      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11322    | 0.11322    | 0.11322    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41587    | 0.41587    | 0.41587    |   0.0 |  1.23
Other   |            | 0.08152    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678082 ave 678082 max 678082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678082
Ave neighs/atom = 169.52
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.856976380535, Press = 0.29149255194319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17533.675   -17533.675   -17662.987   -17662.987    250.16346    250.16346    44020.552    44020.552   -447.23887   -447.23887 
   26000   -17535.051   -17535.051   -17666.771   -17666.771     254.8221     254.8221    44010.586    44010.586   -407.99454   -407.99454 
Loop time of 29.8645 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.893 ns/day, 8.296 hours/ns, 33.485 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.385     | 29.385     | 29.385     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052614   | 0.052614   | 0.052614   |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40456    | 0.40456    | 0.40456    |   0.0 |  1.35
Other   |            | 0.02188    |            |       |  0.07

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676230 ave 676230 max 676230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676230
Ave neighs/atom = 169.058
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 = 252.901199705594, Press = -1.10713563096272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17535.051   -17535.051   -17666.771   -17666.771     254.8221     254.8221    44010.586    44010.586   -407.99454   -407.99454 
   27000   -17535.179   -17535.179   -17665.726   -17665.726    252.55123    252.55123    43994.256    43994.256    291.56865    291.56865 
Loop time of 31.3138 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.698 hours/ns, 31.935 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.603     | 30.603     | 30.603     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17369    | 0.17369    | 0.17369    |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47492    | 0.47492    | 0.47492    |   0.0 |  1.52
Other   |            | 0.06179    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676880 ave 676880 max 676880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676880
Ave neighs/atom = 169.22
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
44002.6706698642

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0