# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473976 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.209    43614.209    3711.0597    3711.0597 
    1000   -17485.014   -17485.014   -17638.234   -17638.234    296.41317    296.41317     43868.43     43868.43    2229.8228    2229.8228 
Loop time of 64.3937 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.887 hours/ns, 15.529 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.724     | 63.724     | 63.724     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15467    | 0.15467    | 0.15467    |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.47269    | 0.47269    | 0.47269    |   0.0 |  0.73
Other   |            | 0.04258    |            |       |  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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17485.014   -17485.014   -17638.234   -17638.234    296.41317    296.41317     43868.43     43868.43    2229.8228    2229.8228 
    2000   -17496.676   -17496.676   -17639.452   -17639.452     276.2097     276.2097    43877.837    43877.837    1313.1224    1313.1224 
Loop time of 69.5181 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.243 ns/day, 19.311 hours/ns, 14.385 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.9       | 68.9       | 68.9       |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11523    | 0.11523    | 0.11523    |   0.0 |  0.17
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.4609     | 0.4609     | 0.4609     |   0.0 |  0.66
Other   |            | 0.04182    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8433 ave 8433 max 8433 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:  975776 ave 975776 max 975776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975776
Ave neighs/atom = 243.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.676   -17496.676   -17639.452   -17639.452     276.2097     276.2097    43877.837    43877.837    1313.1224    1313.1224 
    3000   -17492.481   -17492.481   -17646.996   -17646.996    298.91914    298.91914    43891.988    43891.988    816.38106    816.38106 
Loop time of 68.5934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.054 hours/ns, 14.579 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.966     | 67.966     | 67.966     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15451    | 0.15451    | 0.15451    |   0.0 |  0.23
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.45079    | 0.45079    | 0.45079    |   0.0 |  0.66
Other   |            | 0.02167    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8364 ave 8364 max 8364 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:  975752 ave 975752 max 975752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975752
Ave neighs/atom = 243.938
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17492.481   -17492.481   -17646.996   -17646.996    298.91914    298.91914    43891.988    43891.988    816.38106    816.38106 
    4000   -17492.184   -17492.184   -17648.005   -17648.005    301.44738    301.44738    43874.176    43874.176    1528.5658    1528.5658 
Loop time of 65.4952 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.193 hours/ns, 15.268 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.975     | 64.975     | 64.975     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.125      | 0.125      | 0.125      |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3327     | 0.3327     | 0.3327     |   0.0 |  0.51
Other   |            | 0.06241    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8380 ave 8380 max 8380 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:  976328 ave 976328 max 976328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976328
Ave neighs/atom = 244.082
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.184   -17492.184   -17648.005   -17648.005    301.44738    301.44738    43874.176    43874.176    1528.5658    1528.5658 
    5000   -17495.758   -17495.758    -17646.85    -17646.85    292.29804    292.29804    43855.445    43855.445    2043.8402    2043.8402 
Loop time of 65.0219 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.062 hours/ns, 15.379 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.384     | 64.384     | 64.384     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15448    | 0.15448    | 0.15448    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40132    | 0.40132    | 0.40132    |   0.0 |  0.62
Other   |            | 0.08186    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8364 ave 8364 max 8364 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:  975840 ave 975840 max 975840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975840
Ave neighs/atom = 243.96
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 = 291.85891988002, Press = -242.533611967586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17495.758   -17495.758    -17646.85    -17646.85    292.29804    292.29804    43855.445    43855.445    2043.8402    2043.8402 
    6000    -17490.89    -17490.89   -17645.974   -17645.974    300.02063    300.02063    43839.387    43839.387    3008.6397    3008.6397 
Loop time of 62.8211 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.375 ns/day, 17.450 hours/ns, 15.918 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.196     | 62.196     | 62.196     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11546    | 0.11546    | 0.11546    |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46751    | 0.46751    | 0.46751    |   0.0 |  0.74
Other   |            | 0.04163    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8431 ave 8431 max 8431 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:  976588 ave 976588 max 976588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976588
Ave neighs/atom = 244.147
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 = 292.759910604552, Press = -31.6894012592936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17490.89    -17490.89   -17645.974   -17645.974    300.02063    300.02063    43839.387    43839.387    3008.6397    3008.6397 
    7000   -17497.007   -17497.007   -17648.667   -17648.667    293.39568    293.39568     43860.81     43860.81    1746.4278    1746.4278 
Loop time of 60.8962 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.916 hours/ns, 16.421 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.39      | 60.39      | 60.39      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12506    | 0.12506    | 0.12506    |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3393     | 0.3393     | 0.3393     |   0.0 |  0.56
Other   |            | 0.04197    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8444 ave 8444 max 8444 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:  976544 ave 976544 max 976544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976544
Ave neighs/atom = 244.136
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 = 293.03207551219, Press = -19.4216661790824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17497.007   -17497.007   -17648.667   -17648.667    293.39568    293.39568     43860.81     43860.81    1746.4278    1746.4278 
    8000   -17493.114   -17493.114   -17643.549   -17643.549    291.02789    291.02789    43887.347    43887.347    1079.0935    1079.0935 
Loop time of 63.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.752 hours/ns, 15.648 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.267     | 63.267     | 63.267     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15491    | 0.15491    | 0.15491    |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38434    | 0.38434    | 0.38434    |   0.0 |  0.60
Other   |            | 0.1016     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8410 ave 8410 max 8410 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:  975994 ave 975994 max 975994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975994
Ave neighs/atom = 243.999
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 = 292.968246777703, Press = -10.3278120955276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17493.114   -17493.114   -17643.549   -17643.549    291.02789    291.02789    43887.347    43887.347    1079.0935    1079.0935 
    9000    -17498.73    -17498.73    -17649.82    -17649.82    292.29262    292.29262    43879.589    43879.589    1030.8992    1030.8992 
Loop time of 63.1354 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.538 hours/ns, 15.839 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.634     | 62.634     | 62.634     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17452    | 0.17452    | 0.17452    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24496    | 0.24496    | 0.24496    |   0.0 |  0.39
Other   |            | 0.08163    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8349 ave 8349 max 8349 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:  975478 ave 975478 max 975478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975478
Ave neighs/atom = 243.869
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 = 292.685192987623, Press = -7.19324443331831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17498.73    -17498.73    -17649.82    -17649.82    292.29262    292.29262    43879.589    43879.589    1030.8992    1030.8992 
   10000    -17492.43    -17492.43   -17645.273   -17645.273    295.68611    295.68611    43890.916    43890.916    879.29506    879.29506 
Loop time of 60.9147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.921 hours/ns, 16.416 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.353     | 60.353     | 60.353     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13524    | 0.13524    | 0.13524    |   0.0 |  0.22
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.36498    | 0.36498    | 0.36498    |   0.0 |  0.60
Other   |            | 0.06183    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8382 ave 8382 max 8382 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:  976226 ave 976226 max 976226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976226
Ave neighs/atom = 244.056
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 = 292.534966847057, Press = -7.73076615482144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17492.43    -17492.43   -17645.273   -17645.273    295.68611    295.68611    43890.916    43890.916    879.29506    879.29506 
   11000   -17492.692   -17492.692   -17643.663   -17643.663    292.06316    292.06316    43883.878    43883.878    1150.4684    1150.4684 
Loop time of 61.0326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.953 hours/ns, 16.385 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.279     | 60.279     | 60.279     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18479    | 0.18479    | 0.18479    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52642    | 0.52642    | 0.52642    |   0.0 |  0.86
Other   |            | 0.04187    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8383 ave 8383 max 8383 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:  975558 ave 975558 max 975558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975558
Ave neighs/atom = 243.889
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 = 292.69271765597, Press = -14.2059698580087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17492.692   -17492.692   -17643.663   -17643.663    292.06316    292.06316    43883.878    43883.878    1150.4684    1150.4684 
   12000   -17494.997   -17494.997   -17647.554   -17647.554     295.1312     295.1312    43887.221    43887.221    876.73091    876.73091 
Loop time of 60.4064 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.780 hours/ns, 16.555 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.756     | 59.756     | 59.756     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11436    | 0.11436    | 0.11436    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47462    | 0.47462    | 0.47462    |   0.0 |  0.79
Other   |            | 0.06181    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8364 ave 8364 max 8364 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:  976012 ave 976012 max 976012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976012
Ave neighs/atom = 244.003
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 = 292.754926410835, Press = -13.6881336640669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17494.997   -17494.997   -17647.554   -17647.554     295.1312     295.1312    43887.221    43887.221    876.73091    876.73091 
   13000   -17490.544   -17490.544   -17642.832   -17642.832     294.6117     294.6117    43909.543    43909.543    320.24719    320.24719 
Loop time of 60.3139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.433 ns/day, 16.754 hours/ns, 16.580 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.672     | 59.672     | 59.672     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15478    | 0.15478    | 0.15478    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42579    | 0.42579    | 0.42579    |   0.0 |  0.71
Other   |            | 0.0618     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8443 ave 8443 max 8443 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:  976174 ave 976174 max 976174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976174
Ave neighs/atom = 244.043
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 = 292.873218486134, Press = -9.04407356742969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17490.544   -17490.544   -17642.832   -17642.832     294.6117     294.6117    43909.543    43909.543    320.24719    320.24719 
   14000   -17494.986   -17494.986   -17649.752   -17649.752    299.40526    299.40526      43914.8      43914.8   -261.61905   -261.61905 
Loop time of 60.4454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.790 hours/ns, 16.544 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.843     | 59.843     | 59.843     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15403    | 0.15403    | 0.15403    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40507    | 0.40507    | 0.40507    |   0.0 |  0.67
Other   |            | 0.04322    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8312 ave 8312 max 8312 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:  975244 ave 975244 max 975244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975244
Ave neighs/atom = 243.811
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 = 293.051792251477, Press = -6.97032586080864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17494.986   -17494.986   -17649.752   -17649.752    299.40526    299.40526      43914.8      43914.8   -261.61905   -261.61905 
   15000   -17491.813   -17491.813   -17645.225   -17645.225    296.78461    296.78461    43922.416    43922.416     -275.235     -275.235 
Loop time of 54.6605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.581 ns/day, 15.183 hours/ns, 18.295 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.18      | 54.18      | 54.18      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13422    | 0.13422    | 0.13422    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32432    | 0.32432    | 0.32432    |   0.0 |  0.59
Other   |            | 0.02155    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8343 ave 8343 max 8343 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:  976054 ave 976054 max 976054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976054
Ave neighs/atom = 244.013
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 = 293.06721027918, Press = -5.3292886072594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17491.813   -17491.813   -17645.225   -17645.225    296.78461    296.78461    43922.416    43922.416     -275.235     -275.235 
   16000    -17491.65    -17491.65   -17645.236   -17645.236    297.12169    297.12169    43931.541    43931.541   -692.17141   -692.17141 
Loop time of 64.6192 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.950 hours/ns, 15.475 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.836     | 63.836     | 63.836     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27435    | 0.27435    | 0.27435    |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46714    | 0.46714    | 0.46714    |   0.0 |  0.72
Other   |            | 0.04175    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8344 ave 8344 max 8344 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:  975126 ave 975126 max 975126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975126
Ave neighs/atom = 243.781
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 = 293.040362887992, Press = -4.72130285554925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17491.65    -17491.65   -17645.236   -17645.236    297.12169    297.12169    43931.541    43931.541   -692.17141   -692.17141 
   17000   -17492.335   -17492.335   -17644.364   -17644.364    294.11149    294.11149    43926.004    43926.004   -417.44676   -417.44676 
Loop time of 63.5185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.644 hours/ns, 15.743 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.936     | 62.936     | 62.936     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1352     | 0.1352     | 0.1352     |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38549    | 0.38549    | 0.38549    |   0.0 |  0.61
Other   |            | 0.06181    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8382 ave 8382 max 8382 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:  975048 ave 975048 max 975048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975048
Ave neighs/atom = 243.762
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 = 292.957474906254, Press = -3.24185672867992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17492.335   -17492.335   -17644.364   -17644.364    294.11149    294.11149    43926.004    43926.004   -417.44676   -417.44676 
   18000   -17495.128   -17495.128   -17648.034   -17648.034    295.80771    295.80771    43932.401    43932.401   -896.87866   -896.87866 
Loop time of 60.7731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.162     | 60.162     | 60.162     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11455    | 0.11455    | 0.11455    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47479    | 0.47479    | 0.47479    |   0.0 |  0.78
Other   |            | 0.02159    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8369 ave 8369 max 8369 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:  975254 ave 975254 max 975254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975254
Ave neighs/atom = 243.814
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.934336875804, Press = -2.53207135443877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17495.128   -17495.128   -17648.034   -17648.034    295.80771    295.80771    43932.401    43932.401   -896.87866   -896.87866 
   19000   -17490.271   -17490.271   -17641.915   -17641.915    293.36461    293.36461    43936.933    43936.933   -755.15504   -755.15504 
Loop time of 61.1547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.413 ns/day, 16.987 hours/ns, 16.352 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.474     | 60.474     | 60.474     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19431    | 0.19431    | 0.19431    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42259    | 0.42259    | 0.42259    |   0.0 |  0.69
Other   |            | 0.06418    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8353 ave 8353 max 8353 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:  975204 ave 975204 max 975204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975204
Ave neighs/atom = 243.801
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 = 292.980441910567, Press = -2.30648925638903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17490.271   -17490.271   -17641.915   -17641.915    293.36461    293.36461    43936.933    43936.933   -755.15504   -755.15504 
   20000   -17493.563   -17493.563   -17647.018   -17647.018    296.86954    296.86954    43949.305    43949.305   -1357.6417   -1357.6417 
Loop time of 61.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.397 ns/day, 17.183 hours/ns, 16.166 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.307     | 61.307     | 61.307     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18505    | 0.18505    | 0.18505    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32474    | 0.32474    | 0.32474    |   0.0 |  0.52
Other   |            | 0.04248    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8421 ave 8421 max 8421 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:  974518 ave 974518 max 974518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974518
Ave neighs/atom = 243.63
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 = 293.036572099263, Press = -2.17696779185419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17493.563   -17493.563   -17647.018   -17647.018    296.86954    296.86954    43949.305    43949.305   -1357.6417   -1357.6417 
   21000   -17488.887   -17488.887   -17643.783   -17643.783    299.65689    299.65689    43992.908    43992.908   -2838.6679   -2838.6679 
Loop time of 60.4506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.792 hours/ns, 16.542 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.861     | 59.861     | 59.861     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15609    | 0.15609    | 0.15609    |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39111    | 0.39111    | 0.39111    |   0.0 |  0.65
Other   |            | 0.04184    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8308 ave 8308 max 8308 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:  974932 ave 974932 max 974932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974932
Ave neighs/atom = 243.733
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 = 293.15402881229, Press = -2.29658951109722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17488.887   -17488.887   -17643.783   -17643.783    299.65689    299.65689    43992.908    43992.908   -2838.6679   -2838.6679 
   22000   -17491.636   -17491.636   -17644.706   -17644.706    296.12335    296.12335    43983.702    43983.702   -2652.9748   -2652.9748 
Loop time of 59.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.288     | 59.288     | 59.288     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18622    | 0.18622    | 0.18622    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4253     | 0.4253     | 0.4253     |   0.0 |  0.71
Other   |            | 0.08125    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8371 ave 8371 max 8371 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:  973838 ave 973838 max 973838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973838
Ave neighs/atom = 243.459
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 = 293.130411932373, Press = -0.791027522008245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17491.636   -17491.636   -17644.706   -17644.706    296.12335    296.12335    43983.702    43983.702   -2652.9748   -2652.9748 
   23000   -17493.633   -17493.633   -17646.361   -17646.361    295.46334    295.46334    43954.335    43954.335   -1539.7128   -1539.7128 
Loop time of 62.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.366 hours/ns, 15.995 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.801     | 61.801     | 61.801     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23521    | 0.23521    | 0.23521    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41939    | 0.41939    | 0.41939    |   0.0 |  0.67
Other   |            | 0.06203    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8370 ave 8370 max 8370 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:  973920 ave 973920 max 973920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973920
Ave neighs/atom = 243.48
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 = 293.219213862342, Press = -1.10237135336402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17493.633   -17493.633   -17646.361   -17646.361    295.46334    295.46334    43954.335    43954.335   -1539.7128   -1539.7128 
   24000   -17492.385   -17492.385   -17644.973   -17644.973    295.19182    295.19182    43939.249    43939.249   -931.33609   -931.33609 
Loop time of 57.8008 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.495 ns/day, 16.056 hours/ns, 17.301 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.1       | 57.1       | 57.1       |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15442    | 0.15442    | 0.15442    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52472    | 0.52472    | 0.52472    |   0.0 |  0.91
Other   |            | 0.02147    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8346 ave 8346 max 8346 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:  974900 ave 974900 max 974900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974900
Ave neighs/atom = 243.725
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 = 293.262511083275, Press = -1.11065019492973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17492.385   -17492.385   -17644.973   -17644.973    295.19182    295.19182    43939.249    43939.249   -931.33609   -931.33609 
   25000     -17491.6     -17491.6   -17645.851   -17645.851    298.40941    298.40941    43946.715    43946.715   -1315.0347   -1315.0347 
Loop time of 58.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.126 hours/ns, 17.225 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.477     | 57.477     | 57.477     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074334   | 0.074334   | 0.074334   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46239    | 0.46239    | 0.46239    |   0.0 |  0.80
Other   |            | 0.04165    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8343 ave 8343 max 8343 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:  975118 ave 975118 max 975118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975118
Ave neighs/atom = 243.78
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 = 293.374197745503, Press = -1.57277216341029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000     -17491.6     -17491.6   -17645.851   -17645.851    298.40941    298.40941    43946.715    43946.715   -1315.0347   -1315.0347 
   26000   -17493.811   -17493.811   -17645.509   -17645.509    293.47045    293.47045    43955.436    43955.436   -1690.0088   -1690.0088 
Loop time of 58.3437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.207 hours/ns, 17.140 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.638     | 57.638     | 57.638     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13418    | 0.13418    | 0.13418    |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52944    | 0.52944    | 0.52944    |   0.0 |  0.91
Other   |            | 0.04171    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8335 ave 8335 max 8335 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:  974962 ave 974962 max 974962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974962
Ave neighs/atom = 243.74
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 = 293.389226069578, Press = -1.14996527241667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17493.811   -17493.811   -17645.509   -17645.509    293.47045    293.47045    43955.436    43955.436   -1690.0088   -1690.0088 
   27000   -17491.959   -17491.959   -17644.264   -17644.264    294.64498    294.64498    43971.631    43971.631   -2201.6147   -2201.6147 
Loop time of 58.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.473 ns/day, 16.295 hours/ns, 17.047 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.034     | 58.034     | 58.034     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13461    | 0.13461    | 0.13461    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44587    | 0.44587    | 0.44587    |   0.0 |  0.76
Other   |            | 0.04806    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8396 ave 8396 max 8396 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:  974658 ave 974658 max 974658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 974658
Ave neighs/atom = 243.665
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 = 293.372589635871, Press = -0.401305651859497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17491.959   -17491.959   -17644.264   -17644.264    294.64498    294.64498    43971.631    43971.631   -2201.6147   -2201.6147 
   28000   -17492.904   -17492.904   -17644.137   -17644.137    292.57162    292.57162    43955.818    43955.818   -1615.2316   -1615.2316 
Loop time of 57.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.514 ns/day, 15.856 hours/ns, 17.519 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    | 56.6       | 56.6       | 56.6       |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074473   | 0.074473   | 0.074473   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36523    | 0.36523    | 0.36523    |   0.0 |  0.64
Other   |            | 0.04164    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8354 ave 8354 max 8354 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:  973946 ave 973946 max 973946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 973946
Ave neighs/atom = 243.487
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
43913.8295440183

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0