# 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 3.889999973773959*${_u_distance}
variable latticeconst_converted equal 3.889999973773959*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88999997377396
Lattice spacing in x,y,z = 3.89 3.89 3.89
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9 38.9 38.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455856 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8678094348    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*1*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8678094348*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8678094348 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 = 7.3
  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) = 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   -15467.791   -15467.791       -15640       -15640       333.15       333.15    58863.868    58863.868    3124.8615    3124.8615 
    1000   -15277.224   -15277.224   -15452.372   -15452.372    338.83614    338.83614    59507.398    59507.398   -26.174248   -26.174248 
Loop time of 14.0554 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.147 ns/day, 3.904 hours/ns, 71.147 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.648     | 13.648     | 13.648     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03995    | 0.03995    | 0.03995    |   0.0 |  0.28
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31721    | 0.31721    | 0.31721    |   0.0 |  2.26
Other   |            | 0.04996    |            |       |  0.36

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   -15277.224   -15277.224   -15452.372   -15452.372    338.83614    338.83614    59507.398    59507.398   -26.174248   -26.174248 
    2000   -15295.571   -15295.571    -15465.51    -15465.51    328.75795    328.75795    59511.707    59511.707    -1472.951    -1472.951 
Loop time of 13.6155 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.346 ns/day, 3.782 hours/ns, 73.445 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.138     | 13.138     | 13.138     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079369   | 0.079369   | 0.079369   |   0.0 |  0.58
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.33799    | 0.33799    | 0.33799    |   0.0 |  2.48
Other   |            | 0.06015    |            |       |  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:  436172 ave 436172 max 436172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436172
Ave neighs/atom = 109.043
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   -15295.571   -15295.571    -15465.51    -15465.51    328.75795    328.75795    59511.707    59511.707    -1472.951    -1472.951 
    3000   -15289.288   -15289.288   -15459.603   -15459.603    329.48591    329.48591    59480.476    59480.476    45.251645    45.251645 
Loop time of 14.4191 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.992 ns/day, 4.005 hours/ns, 69.353 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.016     | 14.016     | 14.016     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05949    | 0.05949    | 0.05949    |   0.0 |  0.41
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32338    | 0.32338    | 0.32338    |   0.0 |  2.24
Other   |            | 0.0198     |            |       |  0.14

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:  436060 ave 436060 max 436060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436060
Ave neighs/atom = 109.015
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   -15289.288   -15289.288   -15459.603   -15459.603    329.48591    329.48591    59480.476    59480.476    45.251645    45.251645 
    4000   -15292.668   -15292.668   -15462.939   -15462.939    329.39968    329.39968    59475.718    59475.718    23.735331    23.735331 
Loop time of 13.9557 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.191 ns/day, 3.877 hours/ns, 71.655 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.621     | 13.621     | 13.621     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039233   | 0.039233   | 0.039233   |   0.0 |  0.28
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.2757     | 0.2757     | 0.2757     |   0.0 |  1.98
Other   |            | 0.01952    |            |       |  0.14

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:  436724 ave 436724 max 436724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436724
Ave neighs/atom = 109.181
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   -15292.668   -15292.668   -15462.939   -15462.939    329.39968    329.39968    59475.718    59475.718    23.735331    23.735331 
    5000   -15294.561   -15294.561   -15465.982   -15465.982    331.62601    331.62601    59435.911    59435.911    1005.2812    1005.2812 
Loop time of 14.2097 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.080 ns/day, 3.947 hours/ns, 70.375 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.873     | 13.873     | 13.873     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059536   | 0.059536   | 0.059536   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25765    | 0.25765    | 0.25765    |   0.0 |  1.81
Other   |            | 0.01969    |            |       |  0.14

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:  437030 ave 437030 max 437030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437030
Ave neighs/atom = 109.257
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 = 326.572142755383, Press = 552.299959210978
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   -15294.561   -15294.561   -15465.982   -15465.982    331.62601    331.62601    59435.911    59435.911    1005.2812    1005.2812 
    6000   -15288.939   -15288.939   -15462.097   -15462.097     334.9856     334.9856    59434.684    59434.684    1439.6537    1439.6537 
Loop time of 13.7778 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.271 ns/day, 3.827 hours/ns, 72.581 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.375     | 13.375     | 13.375     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059635   | 0.059635   | 0.059635   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32324    | 0.32324    | 0.32324    |   0.0 |  2.35
Other   |            | 0.01976    |            |       |  0.14

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:  438200 ave 438200 max 438200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438200
Ave neighs/atom = 109.55
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 = 332.961555926818, Press = 29.2149478146426
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   -15288.939   -15288.939   -15462.097   -15462.097     334.9856     334.9856    59434.684    59434.684    1439.6537    1439.6537 
    7000   -15294.376   -15294.376   -15464.789   -15464.789    329.67469    329.67469    59423.649    59423.649    1469.1534    1469.1534 
Loop time of 14.0075 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.168 ns/day, 3.891 hours/ns, 71.390 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.583     | 13.583     | 13.583     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060159   | 0.060159   | 0.060159   |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26353    | 0.26353    | 0.26353    |   0.0 |  1.88
Other   |            | 0.1004     |            |       |  0.72

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:  438766 ave 438766 max 438766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438766
Ave neighs/atom = 109.692
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 = 332.9552002499, Press = 14.1290997343327
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   -15294.376   -15294.376   -15464.789   -15464.789    329.67469    329.67469    59423.649    59423.649    1469.1534    1469.1534 
    8000   -15288.897   -15288.897   -15462.804   -15462.804    336.43472    336.43472    59425.959    59425.959    1617.8146    1617.8146 
Loop time of 13.5546 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.374 ns/day, 3.765 hours/ns, 73.776 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.212     | 13.212     | 13.212     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039932   | 0.039932   | 0.039932   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28292    | 0.28292    | 0.28292    |   0.0 |  2.09
Other   |            | 0.01981    |            |       |  0.15

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:  438730 ave 438730 max 438730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438730
Ave neighs/atom = 109.683
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 = 332.900093220281, Press = 0.187554073738258
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   -15288.897   -15288.897   -15462.804   -15462.804    336.43472    336.43472    59425.959    59425.959    1617.8146    1617.8146 
    9000    -15292.12    -15292.12   -15463.312   -15463.312    331.18195    331.18195    59461.009    59461.009    437.24422    437.24422 
Loop time of 10.8287 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.979 ns/day, 3.008 hours/ns, 92.347 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.586     | 10.586     | 10.586     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039901   | 0.039901   | 0.039901   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1828     | 0.1828     | 0.1828     |   0.0 |  1.69
Other   |            | 0.01981    |            |       |  0.18

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:  438440 ave 438440 max 438440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438440
Ave neighs/atom = 109.61
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 = 332.693273084669, Press = -7.83212048938515
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    -15292.12    -15292.12   -15463.312   -15463.312    331.18195    331.18195    59461.009    59461.009    437.24422    437.24422 
   10000   -15287.691   -15287.691   -15463.787   -15463.787    340.66904    340.66904    59496.769    59496.769   -745.36818   -745.36818 
Loop time of 15.2618 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.661 ns/day, 4.239 hours/ns, 65.523 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.879     | 14.879     | 14.879     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12012    | 0.12012    | 0.12012    |   0.0 |  0.79
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.24326    | 0.24326    | 0.24326    |   0.0 |  1.59
Other   |            | 0.01966    |            |       |  0.13

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:  437458 ave 437458 max 437458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437458
Ave neighs/atom = 109.365
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 = 332.748688197894, Press = -4.73608207330695
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   -15287.691   -15287.691   -15463.787   -15463.787    340.66904    340.66904    59496.769    59496.769   -745.36818   -745.36818 
   11000   -15295.331   -15295.331   -15465.516   -15465.516    329.23468    329.23468    59437.134    59437.134    987.59308    987.59308 
Loop time of 11.9747 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.215 ns/day, 3.326 hours/ns, 83.509 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.693     | 11.693     | 11.693     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059693   | 0.059693   | 0.059693   |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20179    | 0.20179    | 0.20179    |   0.0 |  1.69
Other   |            | 0.02022    |            |       |  0.17

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:  436914 ave 436914 max 436914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436914
Ave neighs/atom = 109.228
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 = 332.825649040184, Press = -2.35399235226142
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   -15295.331   -15295.331   -15465.516   -15465.516    329.23468    329.23468    59437.134    59437.134    987.59308    987.59308 
   12000    -15285.63    -15285.63   -15458.199   -15458.199    333.84689    333.84689    59524.915    59524.915   -1173.5458   -1173.5458 
Loop time of 12.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.724 ns/day, 3.569 hours/ns, 77.827 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.547     | 12.547     | 12.547     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079895   | 0.079895   | 0.079895   |   0.0 |  0.62
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20244    | 0.20244    | 0.20244    |   0.0 |  1.58
Other   |            | 0.01977    |            |       |  0.15

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:  437970 ave 437970 max 437970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437970
Ave neighs/atom = 109.493
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 = 332.934243439841, Press = -6.88263057803338
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    -15285.63    -15285.63   -15458.199   -15458.199    333.84689    333.84689    59524.915    59524.915   -1173.5458   -1173.5458 
   13000    -15292.82    -15292.82   -15463.524   -15463.524    330.23845    330.23845     59562.44     59562.44   -2889.4662   -2889.4662 
Loop time of 12.6177 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.848 ns/day, 3.505 hours/ns, 79.254 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.297     | 12.297     | 12.297     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059601   | 0.059601   | 0.059601   |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24168    | 0.24168    | 0.24168    |   0.0 |  1.92
Other   |            | 0.01985    |            |       |  0.16

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:  435938 ave 435938 max 435938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435938
Ave neighs/atom = 108.984
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 = 333.224582232171, Press = -0.770508324502108
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    -15292.82    -15292.82   -15463.524   -15463.524    330.23845    330.23845     59562.44     59562.44   -2889.4662   -2889.4662 
   14000   -15285.785   -15285.785   -15463.522   -15463.522    343.84488    343.84488    59498.655    59498.655   -681.75185   -681.75185 
Loop time of 13.3736 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.460 ns/day, 3.715 hours/ns, 74.774 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.011     | 13.011     | 13.011     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039687   | 0.039687   | 0.039687   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30263    | 0.30263    | 0.30263    |   0.0 |  2.26
Other   |            | 0.02007    |            |       |  0.15

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:  435114 ave 435114 max 435114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435114
Ave neighs/atom = 108.778
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 = 333.292966509587, Press = 2.52287732661947
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   -15285.785   -15285.785   -15463.522   -15463.522    343.84488    343.84488    59498.655    59498.655   -681.75185   -681.75185 
   15000    -15290.17    -15290.17   -15461.905   -15461.905    332.23287    332.23287    59466.186    59466.186    445.11624    445.11624 
Loop time of 14.2965 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.043 ns/day, 3.971 hours/ns, 69.947 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.932     | 13.932     | 13.932     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039835   | 0.039835   | 0.039835   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26497    | 0.26497    | 0.26497    |   0.0 |  1.85
Other   |            | 0.06007    |            |       |  0.42

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:  436388 ave 436388 max 436388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 436388
Ave neighs/atom = 109.097
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 = 333.226809415169, Press = 0.215651566166596
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    -15290.17    -15290.17   -15461.905   -15461.905    332.23287    332.23287    59466.186    59466.186    445.11624    445.11624 
   16000   -15289.693   -15289.693   -15460.427   -15460.427    330.29635    330.29635    59474.827    59474.827    233.50533    233.50533 
Loop time of 14.4664 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.972 ns/day, 4.018 hours/ns, 69.126 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.203     | 14.203     | 14.203     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040026   | 0.040026   | 0.040026   |   0.0 |  0.28
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.20344    | 0.20344    | 0.20344    |   0.0 |  1.41
Other   |            | 0.01992    |            |       |  0.14

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:  437904 ave 437904 max 437904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437904
Ave neighs/atom = 109.476
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 = 333.261073345224, Press = 2.23650814115578
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   -15289.693   -15289.693   -15460.427   -15460.427    330.29635    330.29635    59474.827    59474.827    233.50533    233.50533 
   17000   -15293.578   -15293.578   -15464.955   -15464.955    331.54165    331.54165     59400.02     59400.02    2343.6165    2343.6165 
Loop time of 14.2001 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.084 ns/day, 3.944 hours/ns, 70.422 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.879     | 13.879     | 13.879     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079863   | 0.079863   | 0.079863   |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22169    | 0.22169    | 0.22169    |   0.0 |  1.56
Other   |            | 0.01966    |            |       |  0.14

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:  437372 ave 437372 max 437372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437372
Ave neighs/atom = 109.343
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.273957761191, Press = -1.66728756891742
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   -15293.578   -15293.578   -15464.955   -15464.955    331.54165    331.54165     59400.02     59400.02    2343.6165    2343.6165 
   18000   -15285.707   -15285.707   -15460.997   -15460.997    339.11104    339.11104    59532.221    59532.221   -1602.2222   -1602.2222 
Loop time of 15.2251 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.675 ns/day, 4.229 hours/ns, 65.681 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.692     | 14.692     | 14.692     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090189   | 0.090189   | 0.090189   |   0.0 |  0.59
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40345    | 0.40345    | 0.40345    |   0.0 |  2.65
Other   |            | 0.03983    |            |       |  0.26

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:  438744 ave 438744 max 438744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438744
Ave neighs/atom = 109.686
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 = 333.321190557463, Press = -1.91171392399439
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   -15285.707   -15285.707   -15460.997   -15460.997    339.11104    339.11104    59532.221    59532.221   -1602.2222   -1602.2222 
   19000   -15291.234   -15291.234   -15463.017   -15463.017    332.32607    332.32607    59504.856    59504.856   -926.59529   -926.59529 
Loop time of 11.8506 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.291 ns/day, 3.292 hours/ns, 84.384 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.589     | 11.589     | 11.589     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039485   | 0.039485   | 0.039485   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20239    | 0.20239    | 0.20239    |   0.0 |  1.71
Other   |            | 0.01987    |            |       |  0.17

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:  435552 ave 435552 max 435552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435552
Ave neighs/atom = 108.888
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 = 333.381343633904, Press = 1.19729255502436
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   -15291.234   -15291.234   -15463.017   -15463.017    332.32607    332.32607    59504.856    59504.856   -926.59529   -926.59529 
   20000   -15291.476   -15291.476   -15462.485   -15462.485    330.82754    330.82754    59474.647    59474.647    109.89781    109.89781 
Loop time of 14.2769 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.052 ns/day, 3.966 hours/ns, 70.043 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.863     | 13.863     | 13.863     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.70
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.24399    | 0.24399    | 0.24399    |   0.0 |  1.71
Other   |            | 0.06992    |            |       |  0.49

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:  435970 ave 435970 max 435970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435970
Ave neighs/atom = 108.993
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 = 333.501664030348, Press = 1.11078853815372
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 
   20000   -15291.476   -15291.476   -15462.485   -15462.485    330.82754    330.82754    59474.647    59474.647    109.89781    109.89781 
   21000   -15295.331   -15295.331   -15465.595   -15465.595    329.38657    329.38657    59438.753    59438.753    871.37708    871.37708 
Loop time of 13.5968 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.354 ns/day, 3.777 hours/ns, 73.547 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.248     | 13.248     | 13.248     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.111      | 0.111      | 0.111      |   0.0 |  0.82
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18168    | 0.18168    | 0.18168    |   0.0 |  1.34
Other   |            | 0.05612    |            |       |  0.41

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:  437216 ave 437216 max 437216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437216
Ave neighs/atom = 109.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.36383955106, Press = 2.25384830358143
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 
   21000   -15295.331   -15295.331   -15465.595   -15465.595    329.38657    329.38657    59438.753    59438.753    871.37708    871.37708 
   22000   -15289.405   -15289.405   -15463.413   -15463.413    336.63158    336.63158    59430.204    59430.204    1443.0048    1443.0048 
Loop time of 11.2338 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.691 ns/day, 3.121 hours/ns, 89.017 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.907     | 10.907     | 10.907     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06057    | 0.06057    | 0.06057    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24284    | 0.24284    | 0.24284    |   0.0 |  2.16
Other   |            | 0.0238     |            |       |  0.21

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:  438256 ave 438256 max 438256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438256
Ave neighs/atom = 109.564
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
59474.8530235368

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0