# 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 3.9200000882148758*${_u_distance}
variable latticeconst_converted equal 3.9200000882148758*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92000008821488
Lattice spacing in x,y,z = 3.92 3.92 3.92
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2 39.2 39.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000391006 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_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_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 60236.2920666355    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*1*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60236.2920666355*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60236.2920666355 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22949.144   -22949.144       -23080       -23080       253.15       253.15    60236.292    60236.292    2320.2673    2320.2673 
    1000   -22806.782   -22806.782   -22946.121   -22946.121    269.56219    269.56219    60531.045    60531.045    2584.1863    2584.1863 
Loop time of 13.6085 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.349 ns/day, 3.780 hours/ns, 73.484 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.031     | 13.031     | 13.031     |   0.0 | 95.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099614   | 0.099614   | 0.099614   |   0.0 |  0.73
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.418      | 0.418      | 0.418      |   0.0 |  3.07
Other   |            | 0.05963    |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22806.782   -22806.782   -22946.121   -22946.121    269.56219    269.56219    60531.045    60531.045    2584.1863    2584.1863 
    2000   -22814.883   -22814.883   -22945.249   -22945.249    252.20224    252.20224    60591.469    60591.469   -16.268369   -16.268369 
Loop time of 18.4205 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.690 ns/day, 5.117 hours/ns, 54.287 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.934     | 17.934     | 17.934     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089396   | 0.089396   | 0.089396   |   0.0 |  0.49
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35742    | 0.35742    | 0.35742    |   0.0 |  1.94
Other   |            | 0.03965    |            |       |  0.22

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:  407150 ave 407150 max 407150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407150
Ave neighs/atom = 101.787
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22814.883   -22814.883   -22945.249   -22945.249    252.20224    252.20224    60591.469    60591.469   -16.268369   -16.268369 
    3000   -22815.366   -22815.366   -22951.386   -22951.386    263.13994    263.13994    60571.728    60571.728    333.54781    333.54781 
Loop time of 18.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.664 ns/day, 5.146 hours/ns, 53.978 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.948     | 17.948     | 17.948     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059469   | 0.059469   | 0.059469   |   0.0 |  0.32
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.45843    | 0.45843    | 0.45843    |   0.0 |  2.47
Other   |            | 0.05987    |            |       |  0.32

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:  404664 ave 404664 max 404664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404664
Ave neighs/atom = 101.166
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22815.366   -22815.366   -22951.386   -22951.386    263.13994    263.13994    60571.728    60571.728    333.54781    333.54781 
    4000   -22808.438   -22808.438   -22943.042   -22943.042    260.39917    260.39917    60587.498    60587.498    626.03239    626.03239 
Loop time of 18.1236 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.767 ns/day, 5.034 hours/ns, 55.177 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.545     | 17.545     | 17.545     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099638   | 0.099638   | 0.099638   |   0.0 |  0.55
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.39902    | 0.39902    | 0.39902    |   0.0 |  2.20
Other   |            | 0.08004    |            |       |  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:  404948 ave 404948 max 404948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404948
Ave neighs/atom = 101.237
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22808.438   -22808.438   -22943.042   -22943.042    260.39917    260.39917    60587.498    60587.498    626.03239    626.03239 
    5000   -22816.426   -22816.426   -22949.249   -22949.249    256.95502    256.95502    60625.582    60625.582   -1849.3082   -1849.3082 
Loop time of 17.2775 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.001 ns/day, 4.799 hours/ns, 57.879 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.871     | 16.871     | 16.871     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078964   | 0.078964   | 0.078964   |   0.0 |  0.46
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.30778    | 0.30778    | 0.30778    |   0.0 |  1.78
Other   |            | 0.01943    |            |       |  0.11

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:  404694 ave 404694 max 404694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404694
Ave neighs/atom = 101.174
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 = 249.522895206425, Press = 81.0267838253657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22816.426   -22816.426   -22949.249   -22949.249    256.95502    256.95502    60625.582    60625.582   -1849.3082   -1849.3082 
    6000   -22811.688   -22811.688   -22943.339   -22943.339    254.68856    254.68856    60574.849    60574.849    989.64416    989.64416 
Loop time of 17.5273 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.929 ns/day, 4.869 hours/ns, 57.054 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.942     | 16.942     | 16.942     |   0.0 | 96.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07967    | 0.07967    | 0.07967    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44517    | 0.44517    | 0.44517    |   0.0 |  2.54
Other   |            | 0.05997    |            |       |  0.34

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:  403256 ave 403256 max 403256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403256
Ave neighs/atom = 100.814
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.71558224036, Press = 62.3000343303073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22811.688   -22811.688   -22943.339   -22943.339    254.68856    254.68856    60574.849    60574.849    989.64416    989.64416 
    7000   -22816.614   -22816.614   -22944.636   -22944.636    247.66729    247.66729    60585.935    60585.935    356.91415    356.91415 
Loop time of 18.5976 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.646 ns/day, 5.166 hours/ns, 53.770 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    | 18.216     | 18.216     | 18.216     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078921   | 0.078921   | 0.078921   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28264    | 0.28264    | 0.28264    |   0.0 |  1.52
Other   |            | 0.01953    |            |       |  0.11

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:  405722 ave 405722 max 405722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405722
Ave neighs/atom = 101.43
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.175268839363, Press = -7.24540210421098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22816.614   -22816.614   -22944.636   -22944.636    247.66729    247.66729    60585.935    60585.935    356.91415    356.91415 
    8000   -22813.275   -22813.275   -22941.848   -22941.848    248.73257    248.73257    60634.327    60634.327   -1591.3726   -1591.3726 
Loop time of 18.3154 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.717 ns/day, 5.088 hours/ns, 54.599 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.856     | 17.856     | 17.856     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039325   | 0.039325   | 0.039325   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36038    | 0.36038    | 0.36038    |   0.0 |  1.97
Other   |            | 0.05987    |            |       |  0.33

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:  404824 ave 404824 max 404824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404824
Ave neighs/atom = 101.206
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.094436045412, Press = 9.29636717668529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22813.275   -22813.275   -22941.848   -22941.848    248.73257    248.73257    60634.327    60634.327   -1591.3726   -1591.3726 
    9000   -22817.584   -22817.584   -22947.511   -22947.511    251.35365    251.35365     60563.23     60563.23    1168.1138    1168.1138 
Loop time of 17.9444 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.815 ns/day, 4.985 hours/ns, 55.728 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.511     | 17.511     | 17.511     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14021    | 0.14021    | 0.14021    |   0.0 |  0.78
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27319    | 0.27319    | 0.27319    |   0.0 |  1.52
Other   |            | 0.01976    |            |       |  0.11

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:  404176 ave 404176 max 404176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404176
Ave neighs/atom = 101.044
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.527284857343, Press = 7.48611305140853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22817.584   -22817.584   -22947.511   -22947.511    251.35365    251.35365     60563.23     60563.23    1168.1138    1168.1138 
   10000   -22815.088   -22815.088   -22944.322   -22944.322    250.01118    250.01118    60616.895    60616.895   -1078.1684   -1078.1684 
Loop time of 17.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.873 ns/day, 4.926 hours/ns, 56.395 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.148     | 17.148     | 17.148     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059464   | 0.059464   | 0.059464   |   0.0 |  0.34
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.46419    | 0.46419    | 0.46419    |   0.0 |  2.62
Other   |            | 0.0599     |            |       |  0.34

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:  405290 ave 405290 max 405290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405290
Ave neighs/atom = 101.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.248080401709, Press = 1.63511794658769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22815.088   -22815.088   -22944.322   -22944.322    250.01118    250.01118    60616.895    60616.895   -1078.1684   -1078.1684 
   11000   -22815.314   -22815.314     -22943.3     -22943.3    247.59846    247.59846    60582.963    60582.963    616.57715    616.57715 
Loop time of 18.5307 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.964 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.095     | 18.095     | 18.095     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079964   | 0.079964   | 0.079964   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31635    | 0.31635    | 0.31635    |   0.0 |  1.71
Other   |            | 0.03988    |            |       |  0.22

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:  404384 ave 404384 max 404384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404384
Ave neighs/atom = 101.096
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.112657052238, Press = 9.75732148728441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22815.314   -22815.314     -22943.3     -22943.3    247.59846    247.59846    60582.963    60582.963    616.57715    616.57715 
   12000   -22817.768   -22817.768   -22948.239   -22948.239    252.40337    252.40337     60529.32     60529.32    2654.3724    2654.3724 
Loop time of 17.8419 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.843 ns/day, 4.956 hours/ns, 56.048 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.361     | 17.361     | 17.361     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079469   | 0.079469   | 0.079469   |   0.0 |  0.45
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36188    | 0.36188    | 0.36188    |   0.0 |  2.03
Other   |            | 0.03947    |            |       |  0.22

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:  405264 ave 405264 max 405264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405264
Ave neighs/atom = 101.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.937052188607, Press = -4.36540244164094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22817.768   -22817.768   -22948.239   -22948.239    252.40337    252.40337     60529.32     60529.32    2654.3724    2654.3724 
   13000   -22815.516   -22815.516   -22945.778   -22945.778    252.00077    252.00077    60629.306    60629.306   -1744.2293   -1744.2293 
Loop time of 18.0414 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.428 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.65      | 17.65      | 17.65      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079453   | 0.079453   | 0.079453   |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29181    | 0.29181    | 0.29181    |   0.0 |  1.62
Other   |            | 0.0198     |            |       |  0.11

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:  405900 ave 405900 max 405900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405900
Ave neighs/atom = 101.475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.991597221667, Press = 4.33943600898084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22815.516   -22815.516   -22945.778   -22945.778    252.00077    252.00077    60629.306    60629.306   -1744.2293   -1744.2293 
   14000   -22813.143   -22813.143   -22947.157   -22947.157    259.25918    259.25918    60568.162    60568.162    1022.9227    1022.9227 
Loop time of 21.5574 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.008 ns/day, 5.988 hours/ns, 46.388 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.994     | 20.994     | 20.994     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099632   | 0.099632   | 0.099632   |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39374    | 0.39374    | 0.39374    |   0.0 |  1.83
Other   |            | 0.06992    |            |       |  0.32

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:  404006 ave 404006 max 404006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404006
Ave neighs/atom = 101.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.193818242531, Press = 4.37337145854642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22813.143   -22813.143   -22947.157   -22947.157    259.25918    259.25918    60568.162    60568.162    1022.9227    1022.9227 
   15000   -22820.398   -22820.398   -22949.133   -22949.133    249.04714    249.04714    60594.005    60594.005   -509.50725   -509.50725 
Loop time of 21.6351 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.994 ns/day, 6.010 hours/ns, 46.221 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.008     | 21.008     | 21.008     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15002    | 0.15002    | 0.15002    |   0.0 |  0.69
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43449    | 0.43449    | 0.43449    |   0.0 |  2.01
Other   |            | 0.04265    |            |       |  0.20

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:  405098 ave 405098 max 405098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405098
Ave neighs/atom = 101.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.20070292732, Press = 1.15230164437069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22820.398   -22820.398   -22949.133   -22949.133    249.04714    249.04714    60594.005    60594.005   -509.50725   -509.50725 
   16000   -22812.329   -22812.329    -22945.79    -22945.79    258.18923    258.18923    60591.649    60591.649      81.2805      81.2805 
Loop time of 21.7519 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.972 ns/day, 6.042 hours/ns, 45.973 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    | 21.128     | 21.128     | 21.128     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09966    | 0.09966    | 0.09966    |   0.0 |  0.46
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.46435    | 0.46435    | 0.46435    |   0.0 |  2.13
Other   |            | 0.06009    |            |       |  0.28

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:  404424 ave 404424 max 404424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404424
Ave neighs/atom = 101.106
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.152616662148, Press = 3.70967641114429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22812.329   -22812.329    -22945.79    -22945.79    258.18923    258.18923    60591.649    60591.649      81.2805      81.2805 
   17000   -22815.073   -22815.073   -22947.658   -22947.658    256.49452    256.49452    60557.246    60557.246    1426.3889    1426.3889 
Loop time of 20.9489 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.124 ns/day, 5.819 hours/ns, 47.735 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    | 20.299     | 20.299     | 20.299     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11995    | 0.11995    | 0.11995    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43937    | 0.43937    | 0.43937    |   0.0 |  2.10
Other   |            | 0.09014    |            |       |  0.43

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:  404904 ave 404904 max 404904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404904
Ave neighs/atom = 101.226
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.174183287763, Press = 0.361438412148197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22815.073   -22815.073   -22947.658   -22947.658    256.49452    256.49452    60557.246    60557.246    1426.3889    1426.3889 
   18000   -22811.785   -22811.785   -22943.768   -22943.768     255.3315     255.3315    60655.714    60655.714   -2719.1214   -2719.1214 
Loop time of 21.0829 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.098 ns/day, 5.856 hours/ns, 47.432 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    | 20.593     | 20.593     | 20.593     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099604   | 0.099604   | 0.099604   |   0.0 |  0.47
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.35061    | 0.35061    | 0.35061    |   0.0 |  1.66
Other   |            | 0.0399     |            |       |  0.19

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:  405434 ave 405434 max 405434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405434
Ave neighs/atom = 101.359
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.26712122111, Press = 1.50194724148047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22811.785   -22811.785   -22943.768   -22943.768     255.3315     255.3315    60655.714    60655.714   -2719.1214   -2719.1214 
   19000   -22815.496   -22815.496   -22944.815   -22944.815    250.17598    250.17598    60567.635    60567.635    1181.5398    1181.5398 
Loop time of 22.2277 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.887 ns/day, 6.174 hours/ns, 44.989 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.566     | 21.566     | 21.566     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079502   | 0.079502   | 0.079502   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.522      | 0.522      | 0.522      |   0.0 |  2.35
Other   |            | 0.05988    |            |       |  0.27

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:  403032 ave 403032 max 403032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403032
Ave neighs/atom = 100.758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.252710827931, Press = 3.85710256266658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22815.496   -22815.496   -22944.815   -22944.815    250.17598    250.17598    60567.635    60567.635    1181.5398    1181.5398 
   20000   -22814.719   -22814.719    -22945.32    -22945.32    252.65577    252.65577    60595.656    60595.656   -163.17945   -163.17945 
Loop time of 21.8573 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.953 ns/day, 6.071 hours/ns, 45.751 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    | 21.183     | 21.183     | 21.183     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099105   | 0.099105   | 0.099105   |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4956     | 0.4956     | 0.4956     |   0.0 |  2.27
Other   |            | 0.07988    |            |       |  0.37

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:  405760 ave 405760 max 405760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405760
Ave neighs/atom = 101.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.197916224313, Press = 0.69197888125515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22814.719   -22814.719    -22945.32    -22945.32    252.65577    252.65577    60595.656    60595.656   -163.17945   -163.17945 
   21000   -22818.102   -22818.102   -22948.116   -22948.116    251.52096    251.52096    60593.868    60593.868   -434.95134   -434.95134 
Loop time of 20.7272 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.168 ns/day, 5.758 hours/ns, 48.246 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.159     | 20.159     | 20.159     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080061   | 0.080061   | 0.080061   |   0.0 |  0.39
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.46878    | 0.46878    | 0.46878    |   0.0 |  2.26
Other   |            | 0.0196     |            |       |  0.09

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:  404532 ave 404532 max 404532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404532
Ave neighs/atom = 101.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.173243958957, Press = 1.98173131787191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22818.102   -22818.102   -22948.116   -22948.116    251.52096    251.52096    60593.868    60593.868   -434.95134   -434.95134 
   22000    -22816.65    -22816.65   -22948.204   -22948.204    254.50012    254.50012    60573.181    60573.181    581.44289    581.44289 
Loop time of 21.7677 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.969 ns/day, 6.047 hours/ns, 45.940 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    | 21.142     | 21.142     | 21.142     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099597   | 0.099597   | 0.099597   |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.46621    | 0.46621    | 0.46621    |   0.0 |  2.14
Other   |            | 0.06       |            |       |  0.28

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:  404676 ave 404676 max 404676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404676
Ave neighs/atom = 101.169
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.141641239208, Press = 1.45150575840148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22816.65    -22816.65   -22948.204   -22948.204    254.50012    254.50012    60573.181    60573.181    581.44289    581.44289 
   23000   -22812.165   -22812.165   -22944.051   -22944.051    255.14304    255.14304    60601.508    60601.508   -245.92214   -245.92214 
Loop time of 21.4872 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.021 ns/day, 5.969 hours/ns, 46.539 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.015     | 21.015     | 21.015     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079416   | 0.079416   | 0.079416   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33318    | 0.33318    | 0.33318    |   0.0 |  1.55
Other   |            | 0.05968    |            |       |  0.28

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:  405182 ave 405182 max 405182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405182
Ave neighs/atom = 101.296
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159593108202, Press = 0.956633039340709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22812.165   -22812.165   -22944.051   -22944.051    255.14304    255.14304    60601.508    60601.508   -245.92214   -245.92214 
   24000   -22815.804   -22815.804   -22947.104   -22947.104    254.00847    254.00847    60605.395    60605.395   -795.80557   -795.80557 
Loop time of 20.7708 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.160 ns/day, 5.770 hours/ns, 48.144 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.119     | 20.119     | 20.119     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1097     | 0.1097     | 0.1097     |   0.0 |  0.53
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46218    | 0.46218    | 0.46218    |   0.0 |  2.23
Other   |            | 0.07972    |            |       |  0.38

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:  404784 ave 404784 max 404784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404784
Ave neighs/atom = 101.196
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.184905384398, Press = 1.35748495267516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22815.804   -22815.804   -22947.104   -22947.104    254.00847    254.00847    60605.395    60605.395   -795.80557   -795.80557 
   25000   -22817.573   -22817.573   -22945.921   -22945.921    248.29648    248.29648    60552.427    60552.427    1735.1325    1735.1325 
Loop time of 21.1946 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.077 ns/day, 5.887 hours/ns, 47.182 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.545     | 20.545     | 20.545     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059378   | 0.059378   | 0.059378   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.5297     | 0.5297     | 0.5297     |   0.0 |  2.50
Other   |            | 0.06006    |            |       |  0.28

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:  404566 ave 404566 max 404566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404566
Ave neighs/atom = 101.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138686827395, Press = 2.29104290976936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22817.573   -22817.573   -22945.921   -22945.921    248.29648    248.29648    60552.427    60552.427    1735.1325    1735.1325 
   26000   -22814.911   -22814.911   -22946.501   -22946.501    254.57042    254.57042    60603.269    60603.269   -661.84004   -661.84004 
Loop time of 20.0926 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.300 ns/day, 5.581 hours/ns, 49.770 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.494     | 19.494     | 19.494     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12026    | 0.12026    | 0.12026    |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41865    | 0.41865    | 0.41865    |   0.0 |  2.08
Other   |            | 0.06006    |            |       |  0.30

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:  406078 ave 406078 max 406078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406078
Ave neighs/atom = 101.519
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
60589.9255341824

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0