# 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 3.975674146413804*${_u_distance}
variable latticeconst_converted equal 3.975674146413804*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9756741464138
Lattice spacing in x,y,z = 3.97567 3.97567 3.97567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.7567 39.7567 39.7567)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447989 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 62839.4455989402    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62839.4455989402*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62839.4455989402 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21851.974   -21851.974   -22024.183   -22024.183       333.15       333.15    62839.446    62839.446    2927.1146    2927.1146 
    1000   -21671.314   -21671.314   -21841.683   -21841.683    329.59127    329.59127    63331.415    63331.415    3480.8773    3480.8773 
Loop time of 25.4029 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.401 ns/day, 7.056 hours/ns, 39.366 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.863     | 24.863     | 24.863     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099663   | 0.099663   | 0.099663   |   0.0 |  0.39
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.38036    | 0.38036    | 0.38036    |   0.0 |  1.50
Other   |            | 0.06018    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21671.314   -21671.314   -21841.683   -21841.683    329.59127    329.59127    63331.415    63331.415    3480.8773    3480.8773 
    2000   -21689.709   -21689.709    -21859.97    -21859.97    329.38203    329.38203    63421.571    63421.571   -1286.3615   -1286.3615 
Loop time of 29.1691 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.962 ns/day, 8.103 hours/ns, 34.283 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.69      | 28.69      | 28.69      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039368   | 0.039368   | 0.039368   |   0.0 |  0.13
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.40011    | 0.40011    | 0.40011    |   0.0 |  1.37
Other   |            | 0.03999    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535728 ave 535728 max 535728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535728
Ave neighs/atom = 133.932
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21689.709   -21689.709    -21859.97    -21859.97    329.38203    329.38203    63421.571    63421.571   -1286.3615   -1286.3615 
    3000   -21675.413   -21675.413   -21850.196   -21850.196    338.12983    338.12983     63423.13     63423.13   -15.608634   -15.608634 
Loop time of 29.0096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.978 ns/day, 8.058 hours/ns, 34.471 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    | 28.491     | 28.491     | 28.491     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059301   | 0.059301   | 0.059301   |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43898    | 0.43898    | 0.43898    |   0.0 |  1.51
Other   |            | 0.02007    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535860 ave 535860 max 535860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535860
Ave neighs/atom = 133.965
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21675.413   -21675.413   -21850.196   -21850.196    338.12983    338.12983     63423.13     63423.13   -15.608634   -15.608634 
    4000   -21683.079   -21683.079   -21858.633   -21858.633    339.62242    339.62242    63410.871    63410.871   -305.10743   -305.10743 
Loop time of 28.7267 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.008 ns/day, 7.980 hours/ns, 34.811 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.026     | 28.026     | 28.026     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13984    | 0.13984    | 0.13984    |   0.0 |  0.49
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50081    | 0.50081    | 0.50081    |   0.0 |  1.74
Other   |            | 0.06019    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535706 ave 535706 max 535706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535706
Ave neighs/atom = 133.927
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21683.079   -21683.079   -21858.633   -21858.633    339.62242    339.62242    63410.871    63410.871   -305.10743   -305.10743 
    5000   -21677.592   -21677.592    -21851.48    -21851.48    336.39675    336.39675    63458.232    63458.232   -1632.2194   -1632.2194 
Loop time of 27.9203 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.095 ns/day, 7.756 hours/ns, 35.816 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.301     | 27.301     | 27.301     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089898   | 0.089898   | 0.089898   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48957    | 0.48957    | 0.48957    |   0.0 |  1.75
Other   |            | 0.03989    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535680 ave 535680 max 535680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535680
Ave neighs/atom = 133.92
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 = 341.141316597072, Press = 387.095370929276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21677.592   -21677.592    -21851.48    -21851.48    336.39675    336.39675    63458.232    63458.232   -1632.2194   -1632.2194 
    6000   -21686.091   -21686.091   -21854.963   -21854.963    326.69546    326.69546    63420.808    63420.808   -720.52551   -720.52551 
Loop time of 28.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.713 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.154     | 28.154     | 28.154     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15978    | 0.15978    | 0.15978    |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45409    | 0.45409    | 0.45409    |   0.0 |  1.58
Other   |            | 0.04004    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535644 ave 535644 max 535644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535644
Ave neighs/atom = 133.911
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 = 334.154575461617, Press = 78.7834728221026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21686.091   -21686.091   -21854.963   -21854.963    326.69546    326.69546    63420.808    63420.808   -720.52551   -720.52551 
    7000    -21681.27    -21681.27   -21854.551   -21854.551    335.22442    335.22442    63362.649    63362.649    1528.4421    1528.4421 
Loop time of 29.5109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.928 ns/day, 8.197 hours/ns, 33.886 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.966     | 28.966     | 28.966     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099987   | 0.099987   | 0.099987   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38502    | 0.38502    | 0.38502    |   0.0 |  1.30
Other   |            | 0.06014    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535702 ave 535702 max 535702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535702
Ave neighs/atom = 133.925
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 = 333.331086446692, Press = 17.6105701737407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -21681.27    -21681.27   -21854.551   -21854.551    335.22442    335.22442    63362.649    63362.649    1528.4421    1528.4421 
    8000   -21687.582   -21687.582   -21856.368   -21856.368     326.5287     326.5287    63348.169    63348.169    1889.2844    1889.2844 
Loop time of 28.7963 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 7.999 hours/ns, 34.727 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.213     | 28.213     | 28.213     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42383    | 0.42383    | 0.42383    |   0.0 |  1.47
Other   |            | 0.04001    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  535774 ave 535774 max 535774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535774
Ave neighs/atom = 133.944
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 = 333.445876520628, Press = 19.347430431531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21687.582   -21687.582   -21856.368   -21856.368     326.5287     326.5287    63348.169    63348.169    1889.2844    1889.2844 
    9000   -21685.805   -21685.805   -21857.895   -21857.895    332.92134    332.92134    63396.815    63396.815     -110.602     -110.602 
Loop time of 27.8115 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.107 ns/day, 7.725 hours/ns, 35.956 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.206     | 27.206     | 27.206     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10006    | 0.10006    | 0.10006    |   0.0 |  0.36
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.44534    | 0.44534    | 0.44534    |   0.0 |  1.60
Other   |            | 0.05988    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535720 ave 535720 max 535720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535720
Ave neighs/atom = 133.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.687955942081, Press = 6.23392075869155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21685.805   -21685.805   -21857.895   -21857.895    332.92134    332.92134    63396.815    63396.815     -110.602     -110.602 
   10000   -21684.142   -21684.142   -21854.066   -21854.066    328.72943    328.72943    63402.048    63402.048   -181.01718   -181.01718 
Loop time of 26.9214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.209 ns/day, 7.478 hours/ns, 37.145 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.177     | 26.177     | 26.177     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15985    | 0.15985    | 0.15985    |   0.0 |  0.59
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.52458    | 0.52458    | 0.52458    |   0.0 |  1.95
Other   |            | 0.05976    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535686 ave 535686 max 535686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535686
Ave neighs/atom = 133.922
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 = 332.604444015594, Press = 8.92435501278736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21684.142   -21684.142   -21854.066   -21854.066    328.72943    328.72943    63402.048    63402.048   -181.01718   -181.01718 
   11000   -21679.498   -21679.498    -21854.65    -21854.65     338.8427     338.8427    63355.609    63355.609    1958.5946    1958.5946 
Loop time of 25.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.343 ns/day, 7.179 hours/ns, 38.694 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.299     | 25.299     | 25.299     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11       | 0.11       | 0.11       |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39448    | 0.39448    | 0.39448    |   0.0 |  1.53
Other   |            | 0.0405     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535604 ave 535604 max 535604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535604
Ave neighs/atom = 133.901
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 = 332.739335398154, Press = 7.91808802561578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21679.498   -21679.498    -21854.65    -21854.65     338.8427     338.8427    63355.609    63355.609    1958.5946    1958.5946 
   12000   -21686.878   -21686.878   -21857.428   -21857.428    329.94063    329.94063    63338.207    63338.207    2183.9466    2183.9466 
Loop time of 25.7737 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.352 ns/day, 7.159 hours/ns, 38.799 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.211     | 25.211     | 25.211     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079658   | 0.079658   | 0.079658   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38344    | 0.38344    | 0.38344    |   0.0 |  1.49
Other   |            | 0.1        |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535738 ave 535738 max 535738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535738
Ave neighs/atom = 133.935
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 = 332.732130444912, Press = 5.29909905264372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21686.878   -21686.878   -21857.428   -21857.428    329.94063    329.94063    63338.207    63338.207    2183.9466    2183.9466 
   13000   -21681.531   -21681.531    -21856.45    -21856.45    338.39274    338.39274    63414.033    63414.033   -416.81296   -416.81296 
Loop time of 25.1189 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.440 ns/day, 6.977 hours/ns, 39.811 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.444     | 24.444     | 24.444     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079771   | 0.079771   | 0.079771   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48466    | 0.48466    | 0.48466    |   0.0 |  1.93
Other   |            | 0.1102     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  535810 ave 535810 max 535810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535810
Ave neighs/atom = 133.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.857304993462, Press = 5.06146057671796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21681.531   -21681.531    -21856.45    -21856.45    338.39274    338.39274    63414.033    63414.033   -416.81296   -416.81296 
   14000   -21678.793   -21678.793   -21852.246   -21852.246    335.55596    335.55596    63401.013    63401.013    514.02534    514.02534 
Loop time of 26.3572 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.321 hours/ns, 37.940 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.932     | 25.932     | 25.932     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081747   | 0.081747   | 0.081747   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28312    | 0.28312    | 0.28312    |   0.0 |  1.07
Other   |            | 0.06003    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  535824 ave 535824 max 535824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535824
Ave neighs/atom = 133.956
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 = 332.945991226987, Press = 14.1243237005449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21678.793   -21678.793   -21852.246   -21852.246    335.55596    335.55596    63401.013    63401.013    514.02534    514.02534 
   15000   -21681.825   -21681.825   -21856.594   -21856.594    338.10122    338.10122    63366.201    63366.201    1259.8331    1259.8331 
Loop time of 24.9203 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.467 ns/day, 6.922 hours/ns, 40.128 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.355     | 24.355     | 24.355     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10017    | 0.10017    | 0.10017    |   0.0 |  0.40
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.39485    | 0.39485    | 0.39485    |   0.0 |  1.58
Other   |            | 0.07022    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535674 ave 535674 max 535674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535674
Ave neighs/atom = 133.918
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 = 332.954640794457, Press = 4.1395974641921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21681.825   -21681.825   -21856.594   -21856.594    338.10122    338.10122    63366.201    63366.201    1259.8331    1259.8331 
   16000   -21682.148   -21682.148    -21858.44    -21858.44    341.05006    341.05006    63357.729    63357.729    1443.4034    1443.4034 
Loop time of 24.8801 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.473 ns/day, 6.911 hours/ns, 40.193 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.234     | 24.234     | 24.234     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14188    | 0.14188    | 0.14188    |   0.0 |  0.57
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46445    | 0.46445    | 0.46445    |   0.0 |  1.87
Other   |            | 0.03986    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535706 ave 535706 max 535706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535706
Ave neighs/atom = 133.927
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 = 333.067974179959, Press = 2.10325166863623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21682.148   -21682.148    -21858.44    -21858.44    341.05006    341.05006    63357.729    63357.729    1443.4034    1443.4034 
   17000    -21676.21    -21676.21   -21849.808   -21849.808    335.83718    335.83718     63437.26     63437.26    -903.2525    -903.2525 
Loop time of 23.1364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.734 ns/day, 6.427 hours/ns, 43.222 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.743     | 22.743     | 22.743     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060098   | 0.060098   | 0.060098   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31362    | 0.31362    | 0.31362    |   0.0 |  1.36
Other   |            | 0.01993    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535788 ave 535788 max 535788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535788
Ave neighs/atom = 133.947
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 = 333.076492782107, Press = 1.37429684862203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -21676.21    -21676.21   -21849.808   -21849.808    335.83718    335.83718     63437.26     63437.26    -903.2525    -903.2525 
   18000   -21678.641   -21678.641    -21850.98    -21850.98    333.40204    333.40204    63419.924    63419.924   -344.93286   -344.93286 
Loop time of 23.4874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.679 ns/day, 6.524 hours/ns, 42.576 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.003     | 23.003     | 23.003     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059069   | 0.059069   | 0.059069   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3648     | 0.3648     | 0.3648     |   0.0 |  1.55
Other   |            | 0.06011    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  535472 ave 535472 max 535472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535472
Ave neighs/atom = 133.868
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 = 333.172216557968, Press = 0.937940357680228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21678.641   -21678.641    -21850.98    -21850.98    333.40204    333.40204    63419.924    63419.924   -344.93286   -344.93286 
   19000   -21686.877   -21686.877    -21857.77    -21857.77     330.6036     330.6036    63395.586    63395.586    142.60744    142.60744 
Loop time of 23.2135 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.722 ns/day, 6.448 hours/ns, 43.078 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.622     | 22.622     | 22.622     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059469   | 0.059469   | 0.059469   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47241    | 0.47241    | 0.47241    |   0.0 |  2.04
Other   |            | 0.05986    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535678 ave 535678 max 535678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535678
Ave neighs/atom = 133.919
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 = 333.087677175916, Press = 4.09681519413226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21686.877   -21686.877    -21857.77    -21857.77     330.6036     330.6036    63395.586    63395.586    142.60744    142.60744 
   20000   -21683.855   -21683.855    -21854.93    -21854.93    330.95618    330.95618    63406.886    63406.886   -58.790986   -58.790986 
Loop time of 23.9033 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.615 ns/day, 6.640 hours/ns, 41.835 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.51      | 23.51      | 23.51      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040308   | 0.040308   | 0.040308   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31272    | 0.31272    | 0.31272    |   0.0 |  1.31
Other   |            | 0.04022    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535764 ave 535764 max 535764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535764
Ave neighs/atom = 133.941
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
63404.0862505061

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0