# 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 3.890355831384662*${_u_distance}
variable latticeconst_converted equal 3.890355831384662*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.89035583138466
Lattice spacing in x,y,z = 3.89036 3.89036 3.89036
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9036 38.9036 38.9036)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000342131 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_ZhouWadleyJohnson_2001NISTretabulation_Pd__MO_993644691224_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 58880.0239059409    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58880.0239059409/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58880.0239059409/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58880.0239059409/(1*1*${_u_distance})
variable      V0_metal equal 58880.0239059409/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58880.0239059409*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58880.0239059409 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.15119
  ghost atom cutoff = 8.15119
  binsize = 4.0756, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.15119
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -15488.45    -15488.45   -15639.983   -15639.983       293.15       293.15    58880.024    58880.024    2749.6535    2749.6535 
    1000   -15320.238   -15320.238   -15478.703   -15478.703    306.56125    306.56125    59686.345    59686.345     39.82668     39.82668 
Loop time of 25.1636 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.990 hours/ns, 39.740 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.708     | 24.708     | 24.708     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093262   | 0.093262   | 0.093262   |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34111    | 0.34111    | 0.34111    |   0.0 |  1.36
Other   |            | 0.02115    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15320.238   -15320.238   -15478.703   -15478.703    306.56125    306.56125    59686.345    59686.345     39.82668     39.82668 
    2000   -15337.481   -15337.481   -15487.042   -15487.042    289.33457    289.33457     59607.19     59607.19    1231.4316    1231.4316 
Loop time of 27.4221 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.151 ns/day, 7.617 hours/ns, 36.467 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.849     | 26.849     | 26.849     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.49
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37914    | 0.37914    | 0.37914    |   0.0 |  1.38
Other   |            | 0.0609     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573706 ave 573706 max 573706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573706
Ave neighs/atom = 143.427
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15337.481   -15337.481   -15487.042   -15487.042    289.33457    289.33457     59607.19     59607.19    1231.4316    1231.4316 
    3000   -15323.832   -15323.832   -15481.929   -15481.929    305.84938    305.84938    59751.263    59751.263   -2394.8505   -2394.8505 
Loop time of 31.1098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.777 ns/day, 8.642 hours/ns, 32.144 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    | 30.426     | 30.426     | 30.426     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14267    | 0.14267    | 0.14267    |   0.0 |  0.46
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46003    | 0.46003    | 0.46003    |   0.0 |  1.48
Other   |            | 0.08103    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574120 ave 574120 max 574120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574120
Ave neighs/atom = 143.53
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15323.832   -15323.832   -15481.929   -15481.929    305.84938    305.84938    59751.263    59751.263   -2394.8505   -2394.8505 
    4000   -15336.993   -15336.993   -15484.638   -15484.638    285.62889    285.62889    59673.838    59673.838   -591.63651   -591.63651 
Loop time of 28.8011 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.000 hours/ns, 34.721 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.231     | 28.231     | 28.231     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.39
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4159     | 0.4159     | 0.4159     |   0.0 |  1.44
Other   |            | 0.04096    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573444 ave 573444 max 573444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573444
Ave neighs/atom = 143.361
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15336.993   -15336.993   -15484.638   -15484.638    285.62889    285.62889    59673.838    59673.838   -591.63651   -591.63651 
    5000   -15326.888   -15326.888   -15479.901   -15479.901    296.01568    296.01568    59688.731    59688.731   -244.04358   -244.04358 
Loop time of 28.7284 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.980 hours/ns, 34.809 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.228     | 28.228     | 28.228     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093144   | 0.093144   | 0.093144   |   0.0 |  0.32
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.32593    | 0.32593    | 0.32593    |   0.0 |  1.13
Other   |            | 0.08103    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573640 ave 573640 max 573640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573640
Ave neighs/atom = 143.41
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 = 299.734133311439, Press = 62.2216767414287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15326.888   -15326.888   -15479.901   -15479.901    296.01568    296.01568    59688.731    59688.731   -244.04358   -244.04358 
    6000    -15334.72    -15334.72   -15484.392   -15484.392    289.55145    289.55145    59654.147    59654.147    157.31799    157.31799 
Loop time of 29.0597 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.973 ns/day, 8.072 hours/ns, 34.412 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.449     | 28.449     | 28.449     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20318    | 0.20318    | 0.20318    |   0.0 |  0.70
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34588    | 0.34588    | 0.34588    |   0.0 |  1.19
Other   |            | 0.06116    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573878 ave 573878 max 573878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573878
Ave neighs/atom = 143.47
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 = 293.275091477661, Press = 47.6401046514524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15334.72    -15334.72   -15484.392   -15484.392    289.55145    289.55145    59654.147    59654.147    157.31799    157.31799 
    7000   -15328.614   -15328.614   -15479.718   -15479.718    292.32119    292.32119     59734.97     59734.97   -1678.5605   -1678.5605 
Loop time of 28.7669 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.003 ns/day, 7.991 hours/ns, 34.762 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.106     | 28.106     | 28.106     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15403    | 0.15403    | 0.15403    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42595    | 0.42595    | 0.42595    |   0.0 |  1.48
Other   |            | 0.0814     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573730 ave 573730 max 573730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573730
Ave neighs/atom = 143.433
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 = 293.276616837181, Press = 19.1019817695923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15328.614   -15328.614   -15479.718   -15479.718    292.32119    292.32119     59734.97     59734.97   -1678.5605   -1678.5605 
    8000   -15333.894   -15333.894    -15485.22    -15485.22    292.74969    292.74969     59669.38     59669.38    -411.0567    -411.0567 
Loop time of 28.4173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.040 ns/day, 7.894 hours/ns, 35.190 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.855     | 27.855     | 27.855     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.47
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36704    | 0.36704    | 0.36704    |   0.0 |  1.29
Other   |            | 0.06106    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573762 ave 573762 max 573762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573762
Ave neighs/atom = 143.44
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 = 293.161168084894, Press = -3.55322720053228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15333.894   -15333.894    -15485.22    -15485.22    292.74969    292.74969     59669.38     59669.38    -411.0567    -411.0567 
    9000   -15328.567   -15328.567   -15478.907   -15478.907     290.8422     290.8422    59667.968    59667.968    452.23032    452.23032 
Loop time of 28.5404 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.89      | 27.89      | 27.89      |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21353    | 0.21353    | 0.21353    |   0.0 |  0.75
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35568    | 0.35568    | 0.35568    |   0.0 |  1.25
Other   |            | 0.0812     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573944 ave 573944 max 573944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573944
Ave neighs/atom = 143.486
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 = 293.062060916062, Press = 7.85188526478423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15328.567   -15328.567   -15478.907   -15478.907     290.8422     290.8422    59667.968    59667.968    452.23032    452.23032 
   10000   -15332.811   -15332.811   -15486.144   -15486.144    296.63274    296.63274    59653.739    59653.739    2.0681535    2.0681535 
Loop time of 27.2727 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.168 ns/day, 7.576 hours/ns, 36.667 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.733     | 26.733     | 26.733     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11294    | 0.11294    | 0.11294    |   0.0 |  0.41
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.34535    | 0.34535    | 0.34535    |   0.0 |  1.27
Other   |            | 0.08086    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574614 ave 574614 max 574614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574614
Ave neighs/atom = 143.654
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 = 293.208042201135, Press = 1.37658395206906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15332.811   -15332.811   -15486.144   -15486.144    296.63274    296.63274    59653.739    59653.739    2.0681535    2.0681535 
   11000   -15329.654   -15329.654   -15484.261   -15484.261    299.09804    299.09804    59689.408    59689.408   -902.21518   -902.21518 
Loop time of 28.2553 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.058 ns/day, 7.849 hours/ns, 35.392 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.663     | 27.663     | 27.663     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15568    | 0.15568    | 0.15568    |   0.0 |  0.55
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4156     | 0.4156     | 0.4156     |   0.0 |  1.47
Other   |            | 0.02106    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574088 ave 574088 max 574088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574088
Ave neighs/atom = 143.522
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 = 293.141990559606, Press = 4.259659207823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15329.654   -15329.654   -15484.261   -15484.261    299.09804    299.09804    59689.408    59689.408   -902.21518   -902.21518 
   12000   -15329.494   -15329.494   -15481.802   -15481.802     294.6508     294.6508    59650.158    59650.158    653.05682    653.05682 
Loop time of 26.9156 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.210 ns/day, 7.477 hours/ns, 37.153 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    | 26.416     | 26.416     | 26.416     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093415   | 0.093415   | 0.093415   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38498    | 0.38498    | 0.38498    |   0.0 |  1.43
Other   |            | 0.02104    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573752 ave 573752 max 573752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573752
Ave neighs/atom = 143.438
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 = 293.227660660334, Press = 2.28674923386158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15329.494   -15329.494   -15481.802   -15481.802     294.6508     294.6508    59650.158    59650.158    653.05682    653.05682 
   13000   -15333.879   -15333.879   -15482.094   -15482.094    286.73341    286.73341    59706.748    59706.748   -1188.0812   -1188.0812 
Loop time of 26.8652 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.463 hours/ns, 37.223 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    | 26.431     | 26.431     | 26.431     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098563   | 0.098563   | 0.098563   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27402    | 0.27402    | 0.27402    |   0.0 |  1.02
Other   |            | 0.06118    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574512 ave 574512 max 574512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574512
Ave neighs/atom = 143.628
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 = 293.408973019327, Press = 4.27259818353037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15333.879   -15333.879   -15482.094   -15482.094    286.73341    286.73341    59706.748    59706.748   -1188.0812   -1188.0812 
   14000   -15328.297   -15328.297    -15476.57    -15476.57    286.84432    286.84432    59755.901    59755.901   -2015.0663   -2015.0663 
Loop time of 27.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.533 hours/ns, 36.876 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.618     | 26.618     | 26.618     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36542    | 0.36542    | 0.36542    |   0.0 |  1.35
Other   |            | 0.02111    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573930 ave 573930 max 573930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573930
Ave neighs/atom = 143.482
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 = 293.371303966501, Press = 3.7842377853856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15328.297   -15328.297    -15476.57    -15476.57    286.84432    286.84432    59755.901    59755.901   -2015.0663   -2015.0663 
   15000   -15335.506   -15335.506   -15484.999   -15484.999    289.20416    289.20416    59689.193    59689.193     -936.347     -936.347 
Loop time of 25.5105 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.387 ns/day, 7.086 hours/ns, 39.199 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.905     | 24.905     | 24.905     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18751    | 0.18751    | 0.18751    |   0.0 |  0.74
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39695    | 0.39695    | 0.39695    |   0.0 |  1.56
Other   |            | 0.02099    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574248 ave 574248 max 574248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574248
Ave neighs/atom = 143.562
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 = 293.298185046803, Press = 0.937927582997079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15335.506   -15335.506   -15484.999   -15484.999    289.20416    289.20416    59689.193    59689.193     -936.347     -936.347 
   16000   -15330.021   -15330.021   -15481.738   -15481.738    293.50798    293.50798    59657.152    59657.152    508.35071    508.35071 
Loop time of 24.6623 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.503 ns/day, 6.851 hours/ns, 40.548 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.233     | 24.233     | 24.233     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10174    | 0.10174    | 0.10174    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28632    | 0.28632    | 0.28632    |   0.0 |  1.16
Other   |            | 0.04107    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574010 ave 574010 max 574010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574010
Ave neighs/atom = 143.502
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 = 293.25877921336, Press = 1.51874660819449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15330.021   -15330.021   -15481.738   -15481.738    293.50798    293.50798    59657.152    59657.152    508.35071    508.35071 
   17000   -15331.743   -15331.743   -15482.306   -15482.306    291.27412    291.27412    59651.862    59651.862    501.26843    501.26843 
Loop time of 23.3725 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.697 ns/day, 6.492 hours/ns, 42.785 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.991     | 22.991     | 22.991     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11089    | 0.11089    | 0.11089    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25001    | 0.25001    | 0.25001    |   0.0 |  1.07
Other   |            | 0.02079    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  575070 ave 575070 max 575070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575070
Ave neighs/atom = 143.768
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 = 293.161835731846, Press = 2.13252226548612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15331.743   -15331.743   -15482.306   -15482.306    291.27412    291.27412    59651.862    59651.862    501.26843    501.26843 
   18000   -15328.787   -15328.787   -15480.671   -15480.671    293.82964    293.82964    59693.889    59693.889   -524.80415   -524.80415 
Loop time of 24.9171 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.468 ns/day, 6.921 hours/ns, 40.133 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.417     | 24.417     | 24.417     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1136     | 0.1136     | 0.1136     |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36559    | 0.36559    | 0.36559    |   0.0 |  1.47
Other   |            | 0.0211     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574608 ave 574608 max 574608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574608
Ave neighs/atom = 143.652
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 = 293.118911787081, Press = 2.23902212051426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15328.787   -15328.787   -15480.671   -15480.671    293.82964    293.82964    59693.889    59693.889   -524.80415   -524.80415 
   19000   -15334.848   -15334.848   -15484.797   -15484.797    290.08573    290.08573    59625.758    59625.758    931.95771    931.95771 
Loop time of 24.2177 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.568 ns/day, 6.727 hours/ns, 41.292 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.663     | 23.663     | 23.663     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11408    | 0.11408    | 0.11408    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35885    | 0.35885    | 0.35885    |   0.0 |  1.48
Other   |            | 0.08171    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574324 ave 574324 max 574324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574324
Ave neighs/atom = 143.581
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 = 293.148386036244, Press = 1.88497908644647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15334.848   -15334.848   -15484.797   -15484.797    290.08573    290.08573    59625.758    59625.758    931.95771    931.95771 
   20000   -15328.647   -15328.647   -15482.898   -15482.898    298.40883    298.40883    59726.268    59726.268   -1799.4746   -1799.4746 
Loop time of 23.2091 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.723 ns/day, 6.447 hours/ns, 43.087 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.677     | 22.677     | 22.677     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15399    | 0.15399    | 0.15399    |   0.0 |  0.66
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31655    | 0.31655    | 0.31655    |   0.0 |  1.36
Other   |            | 0.06118    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574196 ave 574196 max 574196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574196
Ave neighs/atom = 143.549
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 = 293.080974101875, Press = 1.74537661958088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15328.647   -15328.647   -15482.898   -15482.898    298.40883    298.40883    59726.268    59726.268   -1799.4746   -1799.4746 
   21000   -15335.136   -15335.136   -15484.023   -15484.023    288.03245    288.03245    59746.497    59746.497    -2642.457    -2642.457 
Loop time of 23.7044 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.645 ns/day, 6.585 hours/ns, 42.186 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.144     | 23.144     | 23.144     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1337     | 0.1337     | 0.1337     |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38537    | 0.38537    | 0.38537    |   0.0 |  1.63
Other   |            | 0.04104    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574150 ave 574150 max 574150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574150
Ave neighs/atom = 143.537
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 = 293.033986409653, Press = -1.54847832149623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15335.136   -15335.136   -15484.023   -15484.023    288.03245    288.03245    59746.497    59746.497    -2642.457    -2642.457 
   22000   -15331.968   -15331.968   -15481.226   -15481.226    288.74976    288.74976     59653.08     59653.08    619.99685    619.99685 
Loop time of 22.7304 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.801 ns/day, 6.314 hours/ns, 43.994 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.289     | 22.289     | 22.289     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05462    | 0.05462    | 0.05462    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30549    | 0.30549    | 0.30549    |   0.0 |  1.34
Other   |            | 0.08141    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573884 ave 573884 max 573884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573884
Ave neighs/atom = 143.471
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 = 292.994138981354, Press = -1.31974838279919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15331.968   -15331.968   -15481.226   -15481.226    288.74976    288.74976     59653.08     59653.08    619.99685    619.99685 
   23000   -15328.284   -15328.284   -15481.006   -15481.006    295.45152    295.45152    59630.218    59630.218    1411.1915    1411.1915 
Loop time of 21.9782 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.931 ns/day, 6.105 hours/ns, 45.500 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.48      | 21.48      | 21.48      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15323    | 0.15323    | 0.15323    |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32344    | 0.32344    | 0.32344    |   0.0 |  1.47
Other   |            | 0.02103    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  575036 ave 575036 max 575036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575036
Ave neighs/atom = 143.759
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 = 292.979706281239, Press = 0.9641700057453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15328.284   -15328.284   -15481.006   -15481.006    295.45152    295.45152    59630.218    59630.218    1411.1915    1411.1915 
   24000   -15330.772   -15330.772   -15482.647   -15482.647    293.81222    293.81222    59646.491    59646.491    591.55408    591.55408 
Loop time of 22.0591 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.917 ns/day, 6.128 hours/ns, 45.333 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.738     | 21.738     | 21.738     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073556   | 0.073556   | 0.073556   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22643    | 0.22643    | 0.22643    |   0.0 |  1.03
Other   |            | 0.02145    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574856 ave 574856 max 574856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574856
Ave neighs/atom = 143.714
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 = 292.997131358842, Press = 1.48343820379162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15330.772   -15330.772   -15482.647   -15482.647    293.81222    293.81222    59646.491    59646.491    591.55408    591.55408 
   25000   -15328.885   -15328.885   -15483.905   -15483.905    299.89656    299.89656    59716.729    59716.729   -1703.2107   -1703.2107 
Loop time of 20.7862 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.157 ns/day, 5.774 hours/ns, 48.109 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.347     | 20.347     | 20.347     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094065   | 0.094065   | 0.094065   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30388    | 0.30388    | 0.30388    |   0.0 |  1.46
Other   |            | 0.04103    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  574522 ave 574522 max 574522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574522
Ave neighs/atom = 143.631
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 = 293.116498578019, Press = 2.61593740281532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15328.885   -15328.885   -15483.905   -15483.905    299.89656    299.89656    59716.729    59716.729   -1703.2107   -1703.2107 
   26000   -15336.163   -15336.163    -15484.31    -15484.31    286.59934    286.59934     59608.66     59608.66    1473.9093    1473.9093 
Loop time of 21.5457 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.010 ns/day, 5.985 hours/ns, 46.413 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.025     | 21.025     | 21.025     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1139     | 0.1139     | 0.1139     |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38545    | 0.38545    | 0.38545    |   0.0 |  1.79
Other   |            | 0.02106    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  573506 ave 573506 max 573506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573506
Ave neighs/atom = 143.376
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
59666.2209955451

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0