# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8599988371133813*${_u_distance}
variable latticeconst_converted equal 2.8599988371133813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85999883711338
Lattice spacing in x,y,z = 2.86 2.86 2.86
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6 28.6 28.6)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000320911 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23393.6274641694    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23393.6274641694/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23393.6274641694/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23393.6274641694/(1*1*${_u_distance})
variable      V0_metal equal 23393.6274641694/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23393.6274641694*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23393.6274641694 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8479.6728   -8479.6728   -8560.5879   -8560.5879       313.15       313.15    23393.627    23393.627    3694.4602    3694.4602 
    1000   -8525.0048   -8525.0048   -8606.3261   -8606.3261    314.72205    314.72205    24250.448    24250.448     96.38672     96.38672 
Loop time of 26.6742 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.239 ns/day, 7.410 hours/ns, 37.489 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.035     | 26.035     | 26.035     |   0.0 | 97.61
Neigh   | 0.1217     | 0.1217     | 0.1217     |   0.0 |  0.46
Comm    | 0.16146    | 0.16146    | 0.16146    |   0.0 |  0.61
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28279    | 0.28279    | 0.28279    |   0.0 |  1.06
Other   |            | 0.07283    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4595 ave 4595 max 4595 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:  259568 ave 259568 max 259568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 259568
Ave neighs/atom = 129.784
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8525.0048   -8525.0048   -8606.3261   -8606.3261    314.72205    314.72205    24250.448    24250.448     96.38672     96.38672 
    2000   -8559.1919   -8559.1919   -8640.8967   -8640.8967    316.20587    316.20587    24129.757    24129.757   -858.18004   -858.18004 
Loop time of 26.5675 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.252 ns/day, 7.380 hours/ns, 37.640 timesteps/s
22.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.813     | 25.813     | 25.813     |   0.0 | 97.16
Neigh   | 0.062093   | 0.062093   | 0.062093   |   0.0 |  0.23
Comm    | 0.092653   | 0.092653   | 0.092653   |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.51634    | 0.51634    | 0.51634    |   0.0 |  1.94
Other   |            | 0.08301    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4682 ave 4682 max 4682 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:  260892 ave 260892 max 260892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 260892
Ave neighs/atom = 130.446
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8559.1919   -8559.1919   -8640.8967   -8640.8967    316.20587    316.20587    24129.757    24129.757   -858.18004   -858.18004 
    3000   -8602.7051   -8602.7051   -8681.8172   -8681.8172    306.17221    306.17221    23959.003    23959.003    -438.4518    -438.4518 
Loop time of 26.2693 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.289 ns/day, 7.297 hours/ns, 38.067 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.517     | 25.517     | 25.517     |   0.0 | 97.14
Neigh   | 0.15868    | 0.15868    | 0.15868    |   0.0 |  0.60
Comm    | 0.17266    | 0.17266    | 0.17266    |   0.0 |  0.66
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37828    | 0.37828    | 0.37828    |   0.0 |  1.44
Other   |            | 0.04293    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4732 ave 4732 max 4732 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:  263242 ave 263242 max 263242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263242
Ave neighs/atom = 131.621
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8602.7051   -8602.7051   -8681.8172   -8681.8172    306.17221    306.17221    23959.003    23959.003    -438.4518    -438.4518 
    4000   -8601.1697   -8601.1697   -8682.8915   -8682.8915    316.27182    316.27182    23951.794    23951.794   -2059.1991   -2059.1991 
Loop time of 24.964 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.461 ns/day, 6.934 hours/ns, 40.058 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.463     | 24.463     | 24.463     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13121    | 0.13121    | 0.13121    |   0.0 |  0.53
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32692    | 0.32692    | 0.32692    |   0.0 |  1.31
Other   |            | 0.04285    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4721 ave 4721 max 4721 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:  262752 ave 262752 max 262752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262752
Ave neighs/atom = 131.376
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8601.1697   -8601.1697   -8682.8915   -8682.8915    316.27182    316.27182    23951.794    23951.794   -2059.1991   -2059.1991 
    5000   -8599.2979   -8599.2979   -8680.8232   -8680.8232     315.5115     315.5115     23940.52     23940.52    272.30082    272.30082 
Loop time of 24.3354 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.550 ns/day, 6.760 hours/ns, 41.092 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.054     | 24.054     | 24.054     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091566   | 0.091566   | 0.091566   |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17744    | 0.17744    | 0.17744    |   0.0 |  0.73
Other   |            | 0.01281    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4713 ave 4713 max 4713 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:  263156 ave 263156 max 263156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263156
Ave neighs/atom = 131.578
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 315.093164731457, Press = -365.215428598128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8599.2979   -8599.2979   -8680.8232   -8680.8232     315.5115     315.5115     23940.52     23940.52    272.30082    272.30082 
    6000   -8606.8484   -8606.8484   -8687.7817   -8687.7817    313.22023    313.22023    23931.409    23931.409   -1739.5931   -1739.5931 
Loop time of 24.3338 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.551 ns/day, 6.759 hours/ns, 41.095 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.744     | 23.744     | 23.744     |   0.0 | 97.57
Neigh   | 0.054074   | 0.054074   | 0.054074   |   0.0 |  0.22
Comm    | 0.19224    | 0.19224    | 0.19224    |   0.0 |  0.79
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.27072    | 0.27072    | 0.27072    |   0.0 |  1.11
Other   |            | 0.07312    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4709 ave 4709 max 4709 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:  263054 ave 263054 max 263054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263054
Ave neighs/atom = 131.527
Neighbor list builds = 2
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 = 313.262352557924, Press = 57.125663658861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8606.8484   -8606.8484   -8687.7817   -8687.7817    313.22023    313.22023    23931.409    23931.409   -1739.5931   -1739.5931 
    7000   -8606.5388   -8606.5388   -8687.4627   -8687.4627    313.18379    313.18379     23937.56     23937.56   -2657.7432   -2657.7432 
Loop time of 23.0096 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.755 ns/day, 6.392 hours/ns, 43.460 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.622     | 22.622     | 22.622     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13379    | 0.13379    | 0.13379    |   0.0 |  0.58
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.24107    | 0.24107    | 0.24107    |   0.0 |  1.05
Other   |            | 0.01264    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4734 ave 4734 max 4734 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:  263352 ave 263352 max 263352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263352
Ave neighs/atom = 131.676
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.396331631596, Press = -46.2701692494623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8606.5388   -8606.5388   -8687.4627   -8687.4627    313.18379    313.18379     23937.56     23937.56   -2657.7432   -2657.7432 
    8000   -8605.7559   -8605.7559   -8687.2226   -8687.2226    315.28436    315.28436    23907.231    23907.231     1556.846     1556.846 
Loop time of 23.8625 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.621 ns/day, 6.628 hours/ns, 41.907 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.284     | 23.284     | 23.284     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11205    | 0.11205    | 0.11205    |   0.0 |  0.47
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.45236    | 0.45236    | 0.45236    |   0.0 |  1.90
Other   |            | 0.01357    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4746 ave 4746 max 4746 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:  263238 ave 263238 max 263238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263238
Ave neighs/atom = 131.619
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 = 312.182883104139, Press = 15.8771655046405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8605.7559   -8605.7559   -8687.2226   -8687.2226    315.28436    315.28436    23907.231    23907.231     1556.846     1556.846 
    9000   -8607.9968   -8607.9968   -8687.8044   -8687.8044    308.86362    308.86362    23903.623    23903.623    1686.3377    1686.3377 
Loop time of 23.0354 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.751 ns/day, 6.399 hours/ns, 43.411 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.42      | 22.42      | 22.42      |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12131    | 0.12131    | 0.12131    |   0.0 |  0.53
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.39095    | 0.39095    | 0.39095    |   0.0 |  1.70
Other   |            | 0.1031     |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4714 ave 4714 max 4714 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:  263506 ave 263506 max 263506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263506
Ave neighs/atom = 131.753
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.275349777582, Press = -0.586144665964564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8607.9968   -8607.9968   -8687.8044   -8687.8044    308.86362    308.86362    23903.623    23903.623    1686.3377    1686.3377 
   10000   -8605.6238   -8605.6238   -8688.5736   -8688.5736    321.02451    321.02451    23885.781    23885.781    2395.3533    2395.3533 
Loop time of 22.4588 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.847 ns/day, 6.239 hours/ns, 44.526 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.096     | 22.096     | 22.096     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030966   | 0.030966   | 0.030966   |   0.0 |  0.14
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.28947    | 0.28947    | 0.28947    |   0.0 |  1.29
Other   |            | 0.04267    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4731 ave 4731 max 4731 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:  263606 ave 263606 max 263606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263606
Ave neighs/atom = 131.803
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 = 312.020081501256, Press = -1.78563123194747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8605.6238   -8605.6238   -8688.5736   -8688.5736    321.02451    321.02451    23885.781    23885.781    2395.3533    2395.3533 
   11000   -8609.0506   -8609.0506   -8689.7241   -8689.7241    312.21496    312.21496    23927.793    23927.793   -1851.4215   -1851.4215 
Loop time of 22.7617 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.796 ns/day, 6.323 hours/ns, 43.934 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.345     | 22.345     | 22.345     |   0.0 | 98.17
Neigh   | 0.027058   | 0.027058   | 0.027058   |   0.0 |  0.12
Comm    | 0.10311    | 0.10311    | 0.10311    |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2735     | 0.2735     | 0.2735     |   0.0 |  1.20
Other   |            | 0.01262    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4715 ave 4715 max 4715 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:  263116 ave 263116 max 263116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263116
Ave neighs/atom = 131.558
Neighbor list builds = 1
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 = 312.161858741683, Press = 2.2732162764588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8609.0506   -8609.0506   -8689.7241   -8689.7241    312.21496    312.21496    23927.793    23927.793   -1851.4215   -1851.4215 
   12000   -8607.8493   -8607.8493   -8689.4385   -8689.4385    315.75872    315.75872    23923.574    23923.574   -774.34959   -774.34959 
Loop time of 23.5348 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.671 ns/day, 6.537 hours/ns, 42.490 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.844     | 22.844     | 22.844     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12361    | 0.12361    | 0.12361    |   0.0 |  0.53
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.55337    | 0.55337    | 0.55337    |   0.0 |  2.35
Other   |            | 0.01342    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4710 ave 4710 max 4710 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:  263282 ave 263282 max 263282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263282
Ave neighs/atom = 131.641
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 = 312.500095307825, Press = -9.16554939863412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8607.8493   -8607.8493   -8689.4385   -8689.4385    315.75872    315.75872    23923.574    23923.574   -774.34959   -774.34959 
   13000   -8604.9047   -8604.9047   -8686.3759   -8686.3759    315.30169    315.30169    23919.758    23919.758   -663.82976   -663.82976 
Loop time of 24.3041 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.555 ns/day, 6.751 hours/ns, 41.145 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.924     | 23.924     | 23.924     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12254    | 0.12254    | 0.12254    |   0.0 |  0.50
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.15171    | 0.15171    | 0.15171    |   0.0 |  0.62
Other   |            | 0.1058     |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4720 ave 4720 max 4720 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:  263476 ave 263476 max 263476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263476
Ave neighs/atom = 131.738
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 = 312.776361681778, Press = -4.01641814241602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8604.9047   -8604.9047   -8686.3759   -8686.3759    315.30169    315.30169    23919.758    23919.758   -663.82976   -663.82976 
   14000   -8607.6579   -8607.6579   -8690.8075   -8690.8075    321.79753    321.79753    23906.624    23906.624    134.71776    134.71776 
Loop time of 23.3655 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.698 ns/day, 6.490 hours/ns, 42.798 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.69      | 22.69      | 22.69      |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20243    | 0.20243    | 0.20243    |   0.0 |  0.87
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37041    | 0.37041    | 0.37041    |   0.0 |  1.59
Other   |            | 0.103      |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4726 ave 4726 max 4726 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:  263298 ave 263298 max 263298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263298
Ave neighs/atom = 131.649
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 = 312.871101957312, Press = 2.57250544684813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8607.6579   -8607.6579   -8690.8075   -8690.8075    321.79753    321.79753    23906.624    23906.624    134.71776    134.71776 
   15000   -8607.7003   -8607.7003   -8687.6964   -8687.6964    309.59316    309.59316    23904.802    23904.802     -749.776     -749.776 
Loop time of 23.9148 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.613 ns/day, 6.643 hours/ns, 41.815 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.294     | 23.294     | 23.294     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034088   | 0.034088   | 0.034088   |   0.0 |  0.14
Output  | 0.030094   | 0.030094   | 0.030094   |   0.0 |  0.13
Modify  | 0.5033     | 0.5033     | 0.5033     |   0.0 |  2.10
Other   |            | 0.05375    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4724 ave 4724 max 4724 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:  263692 ave 263692 max 263692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263692
Ave neighs/atom = 131.846
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 = 312.747994755007, Press = -2.97065038826801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8607.7003   -8607.7003   -8687.6964   -8687.6964    309.59316    309.59316    23904.802    23904.802     -749.776     -749.776 
   16000   -8609.4395   -8609.4395   -8689.5238   -8689.5238    309.93431    309.93431     23877.22     23877.22    3776.1831    3776.1831 
Loop time of 23.9506 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.607 ns/day, 6.653 hours/ns, 41.753 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.256     | 23.256     | 23.256     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060711   | 0.060711   | 0.060711   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.56053    | 0.56053    | 0.56053    |   0.0 |  2.34
Other   |            | 0.0735     |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4699 ave 4699 max 4699 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:  263588 ave 263588 max 263588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263588
Ave neighs/atom = 131.794
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 = 312.617144219751, Press = -7.09587839585897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8609.4395   -8609.4395   -8689.5238   -8689.5238    309.93431    309.93431     23877.22     23877.22    3776.1831    3776.1831 
   17000    -8611.393    -8611.393   -8692.0293   -8692.0293    312.07069    312.07069    23860.506    23860.506    1988.5579    1988.5579 
Loop time of 23.2279 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.720 ns/day, 6.452 hours/ns, 43.052 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.623     | 22.623     | 22.623     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.53
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34011    | 0.34011    | 0.34011    |   0.0 |  1.46
Other   |            | 0.1428     |            |       |  0.61

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4735 ave 4735 max 4735 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:  263862 ave 263862 max 263862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263862
Ave neighs/atom = 131.931
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 = 312.607329455157, Press = 2.68076811806473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8611.393    -8611.393   -8692.0293   -8692.0293    312.07069    312.07069    23860.506    23860.506    1988.5579    1988.5579 
   18000   -8607.2454   -8607.2454   -8687.8439   -8687.8439    311.92442    311.92442    23905.441    23905.441    966.68125    966.68125 
Loop time of 23.5493 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.669 ns/day, 6.541 hours/ns, 42.464 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.989     | 22.989     | 22.989     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12237    | 0.12237    | 0.12237    |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.38763    | 0.38763    | 0.38763    |   0.0 |  1.65
Other   |            | 0.0502     |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4726 ave 4726 max 4726 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:  264062 ave 264062 max 264062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264062
Ave neighs/atom = 132.031
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 = 312.411928748689, Press = 5.90961529879382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8607.2454   -8607.2454   -8687.8439   -8687.8439    311.92442    311.92442    23905.441    23905.441    966.68125    966.68125 
   19000   -8608.5233   -8608.5233   -8690.2328   -8690.2328    316.22415    316.22415    23917.584    23917.584   -2173.3241   -2173.3241 
Loop time of 20.4834 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.218 ns/day, 5.690 hours/ns, 48.820 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.113     | 20.113     | 20.113     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070987   | 0.070987   | 0.070987   |   0.0 |  0.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.28532    | 0.28532    | 0.28532    |   0.0 |  1.39
Other   |            | 0.01389    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4739 ave 4739 max 4739 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:  263780 ave 263780 max 263780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263780
Ave neighs/atom = 131.89
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 = 312.420311853542, Press = 1.36671534254745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8608.5233   -8608.5233   -8690.2328   -8690.2328    316.22415    316.22415    23917.584    23917.584   -2173.3241   -2173.3241 
   20000   -8609.2561   -8609.2561   -8689.7896   -8689.7896    311.67263    311.67263    23927.815    23927.815   -1074.8473   -1074.8473 
Loop time of 22.5759 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.827 ns/day, 6.271 hours/ns, 44.295 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.993     | 21.993     | 21.993     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11167    | 0.11167    | 0.11167    |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36869    | 0.36869    | 0.36869    |   0.0 |  1.63
Other   |            | 0.103      |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4733 ave 4733 max 4733 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:  263350 ave 263350 max 263350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263350
Ave neighs/atom = 131.675
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 = 312.665784718454, Press = 2.7151518434122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8609.2561   -8609.2561   -8689.7896   -8689.7896    311.67263    311.67263    23927.815    23927.815   -1074.8473   -1074.8473 
   21000   -8604.2775   -8604.2775   -8685.2059   -8685.2059    313.20127    313.20127     23967.26     23967.26    -3535.818    -3535.818 
Loop time of 24.5953 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.513 ns/day, 6.832 hours/ns, 40.658 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.14      | 24.14      | 24.14      |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15234    | 0.15234    | 0.15234    |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28915    | 0.28915    | 0.28915    |   0.0 |  1.18
Other   |            | 0.01371    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4736 ave 4736 max 4736 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:  263452 ave 263452 max 263452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263452
Ave neighs/atom = 131.726
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 = 312.810239426822, Press = 3.37745875656779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8604.2775   -8604.2775   -8685.2059   -8685.2059    313.20127    313.20127     23967.26     23967.26    -3535.818    -3535.818 
   22000   -8608.4693   -8608.4693   -8690.1337   -8690.1337    316.04935    316.04935    23924.533    23924.533   -1575.8457   -1575.8457 
Loop time of 24.6029 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.512 ns/day, 6.834 hours/ns, 40.646 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.114     | 24.114     | 24.114     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12263    | 0.12263    | 0.12263    |   0.0 |  0.50
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.35288    | 0.35288    | 0.35288    |   0.0 |  1.43
Other   |            | 0.01346    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4711 ave 4711 max 4711 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:  262968 ave 262968 max 262968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262968
Ave neighs/atom = 131.484
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 = 312.890711733447, Press = 1.4867257734422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8608.4693   -8608.4693   -8690.1337   -8690.1337    316.04935    316.04935    23924.533    23924.533   -1575.8457   -1575.8457 
   23000    -8608.404    -8608.404    -8687.989    -8687.989    308.00188    308.00188    23919.065    23919.065   -542.59634   -542.59634 
Loop time of 22.6426 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.816 ns/day, 6.290 hours/ns, 44.165 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.968     | 21.968     | 21.968     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11098    | 0.11098    | 0.11098    |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.47107    | 0.47107    | 0.47107    |   0.0 |  2.08
Other   |            | 0.09296    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4714 ave 4714 max 4714 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:  263594 ave 263594 max 263594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263594
Ave neighs/atom = 131.797
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 = 312.963031947488, Press = -1.64941351018744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8608.404    -8608.404    -8687.989    -8687.989    308.00188    308.00188    23919.065    23919.065   -542.59634   -542.59634 
   24000   -8602.5975   -8602.5975   -8688.1522   -8688.1522    331.10558    331.10558    23943.007    23943.007   -3045.8865   -3045.8865 
Loop time of 22.1485 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.901 ns/day, 6.152 hours/ns, 45.150 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.673     | 21.673     | 21.673     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090693   | 0.090693   | 0.090693   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37175    | 0.37175    | 0.37175    |   0.0 |  1.68
Other   |            | 0.01285    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4725 ave 4725 max 4725 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:  263432 ave 263432 max 263432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263432
Ave neighs/atom = 131.716
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 = 313.06983083877, Press = -1.33322274340131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8602.5975   -8602.5975   -8688.1522   -8688.1522    331.10558    331.10558    23943.007    23943.007   -3045.8865   -3045.8865 
   25000   -8608.9044   -8608.9044   -8690.0793   -8690.0793    314.15534    314.15534    23901.445    23901.445    145.05982    145.05982 
Loop time of 21.6113 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.998 ns/day, 6.003 hours/ns, 46.272 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.125     | 21.125     | 21.125     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081062   | 0.081062   | 0.081062   |   0.0 |  0.38
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.37125    | 0.37125    | 0.37125    |   0.0 |  1.72
Other   |            | 0.03353    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4726 ave 4726 max 4726 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:  263184 ave 263184 max 263184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263184
Ave neighs/atom = 131.592
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23908.139102442

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0