# 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 4.063553899526596*${_u_distance}
variable latticeconst_converted equal 4.063553899526596*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0635538995266
Lattice spacing in x,y,z = 4.06355 4.06355 4.06355
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000401974 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67099.3130554549    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67099.3130554549*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67099.3130554549 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11700.272   -11700.272   -11841.467   -11841.467       273.15       273.15    67099.313    67099.313    2247.5924    2247.5924 
    1000   -11540.589   -11540.589   -11685.374   -11685.374     280.0958     280.0958    68567.311    68567.311   -430.64581   -430.64581 
Loop time of 117.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.713 hours/ns, 8.491 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.7      | 116.7      | 116.7      |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2176     | 0.2176     | 0.2176     |   0.0 |  0.18
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.75393    | 0.75393    | 0.75393    |   0.0 |  0.64
Other   |            | 0.0996     |            |       |  0.08

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11540.589   -11540.589   -11685.374   -11685.374     280.0958     280.0958    68567.311    68567.311   -430.64581   -430.64581 
    2000   -11560.048   -11560.048   -11697.562   -11697.562    266.02984    266.02984    68376.803    68376.803    739.69773    739.69773 
Loop time of 127.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.450 hours/ns, 7.836 timesteps/s
21.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.76     | 126.76     | 126.76     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23743    | 0.23743    | 0.23743    |   0.0 |  0.19
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.56366    | 0.56366    | 0.56366    |   0.0 |  0.44
Other   |            | 0.05942    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415968 ave 415968 max 415968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415968
Ave neighs/atom = 103.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11560.048   -11560.048   -11697.562   -11697.562    266.02984    266.02984    68376.803    68376.803    739.69773    739.69773 
    3000   -11549.769   -11549.769   -11690.862   -11690.862    272.95517    272.95517    68430.612    68430.612    844.30491    844.30491 
Loop time of 127.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.520 hours/ns, 7.820 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.95     | 126.95     | 126.95     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14807    | 0.14807    | 0.14807    |   0.0 |  0.12
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.72598    | 0.72598    | 0.72598    |   0.0 |  0.57
Other   |            | 0.0497     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419192 ave 419192 max 419192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419192
Ave neighs/atom = 104.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11549.769   -11549.769   -11690.862   -11690.862    272.95517    272.95517    68430.612    68430.612    844.30491    844.30491 
    4000    -11553.58    -11553.58   -11694.989   -11694.989    273.56554    273.56554    68408.378    68408.378    691.73202    691.73202 
Loop time of 127.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.321 hours/ns, 7.864 timesteps/s
21.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.2      | 126.2      | 126.2      |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25783    | 0.25783    | 0.25783    |   0.0 |  0.20
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.6744     | 0.6744     | 0.6744     |   0.0 |  0.53
Other   |            | 0.0194     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418358 ave 418358 max 418358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418358
Ave neighs/atom = 104.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11553.58    -11553.58   -11694.989   -11694.989    273.56554    273.56554    68408.378    68408.378    691.73202    691.73202 
    5000   -11553.827   -11553.827   -11693.828   -11693.828    270.84122    270.84122    68533.878    68533.878   -971.82916   -971.82916 
Loop time of 129.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 36.007 hours/ns, 7.715 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.46     | 128.46     | 128.46     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37878    | 0.37878    | 0.37878    |   0.0 |  0.29
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.68956    | 0.68956    | 0.68956    |   0.0 |  0.53
Other   |            | 0.09521    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418412 ave 418412 max 418412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418412
Ave neighs/atom = 104.603
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 = 271.774407343989, Press = -134.583816094778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11553.827   -11553.827   -11693.828   -11693.828    270.84122    270.84122    68533.878    68533.878   -971.82916   -971.82916 
    6000   -11551.998   -11551.998   -11694.259   -11694.259      275.212      275.212    68503.318    68503.318   -587.87225   -587.87225 
Loop time of 127.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.537 hours/ns, 7.816 timesteps/s
21.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.19     | 127.19     | 127.19     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067054   | 0.067054   | 0.067054   |   0.0 |  0.05
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.65999    | 0.65999    | 0.65999    |   0.0 |  0.52
Other   |            | 0.01966    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416008 ave 416008 max 416008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416008
Ave neighs/atom = 104.002
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 = 273.271834235755, Press = -9.20347974735599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11551.998   -11551.998   -11694.259   -11694.259      275.212      275.212    68503.318    68503.318   -587.87225   -587.87225 
    7000   -11556.385   -11556.385   -11695.532   -11695.532    269.18785    269.18785     68486.29     68486.29   -521.70107   -521.70107 
Loop time of 127.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.378 hours/ns, 7.852 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.22     | 126.22     | 126.22     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18783    | 0.18783    | 0.18783    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.80029    | 0.80029    | 0.80029    |   0.0 |  0.63
Other   |            | 0.1559     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416416 ave 416416 max 416416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416416
Ave neighs/atom = 104.104
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 = 273.10800690217, Press = 11.0630836758498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11556.385   -11556.385   -11695.532   -11695.532    269.18785    269.18785     68486.29     68486.29   -521.70107   -521.70107 
    8000   -11550.459   -11550.459   -11693.051   -11693.051     275.8544     275.8544    68416.798    68416.798    811.89036    811.89036 
Loop time of 123.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.400 hours/ns, 8.075 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.07     | 123.07     | 123.07     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15724    | 0.15724    | 0.15724    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54987    | 0.54987    | 0.54987    |   0.0 |  0.44
Other   |            | 0.0594     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416640 ave 416640 max 416640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416640
Ave neighs/atom = 104.16
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 = 273.104017853129, Press = 10.04464664141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11550.459   -11550.459   -11693.051   -11693.051     275.8544     275.8544    68416.798    68416.798    811.89036    811.89036 
    9000   -11554.239   -11554.239   -11693.597   -11693.597    269.59884    269.59884     68408.69     68408.69    826.64052    826.64052 
Loop time of 124.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.652 hours/ns, 8.016 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.85     | 123.85     | 123.85     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13834    | 0.13834    | 0.13834    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.69861    | 0.69861    | 0.69861    |   0.0 |  0.56
Other   |            | 0.05961    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418334 ave 418334 max 418334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418334
Ave neighs/atom = 104.584
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 = 272.892386125151, Press = -1.1928001052202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11554.239   -11554.239   -11693.597   -11693.597    269.59884    269.59884     68408.69     68408.69    826.64052    826.64052 
   10000   -11548.652   -11548.652   -11693.617   -11693.617    280.44432    280.44432    68446.517    68446.517    399.87484    399.87484 
Loop time of 124.724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.646 hours/ns, 8.018 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.72     | 123.72     | 123.72     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25676    | 0.25676    | 0.25676    |   0.0 |  0.21
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.69756    | 0.69756    | 0.69756    |   0.0 |  0.56
Other   |            | 0.0494     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418454 ave 418454 max 418454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418454
Ave neighs/atom = 104.614
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 = 273.035047279271, Press = 0.791113231297491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11548.652   -11548.652   -11693.617   -11693.617    280.44432    280.44432    68446.517    68446.517    399.87484    399.87484 
   11000   -11554.415   -11554.415   -11695.714   -11695.714    273.35226    273.35226    68392.458    68392.458    862.47096    862.47096 
Loop time of 123.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.437 hours/ns, 8.066 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.86     | 122.86     | 122.86     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14365    | 0.14365    | 0.14365    |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.87381    | 0.87381    | 0.87381    |   0.0 |  0.70
Other   |            | 0.09088    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417896 ave 417896 max 417896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417896
Ave neighs/atom = 104.474
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 = 273.233036014796, Press = -2.63334720880209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11554.415   -11554.415   -11695.714   -11695.714    273.35226    273.35226    68392.458    68392.458    862.47096    862.47096 
   12000   -11549.104   -11549.104   -11690.479   -11690.479    273.49941    273.49941      68575.3      68575.3   -1171.9806   -1171.9806 
Loop time of 124.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.673 hours/ns, 8.011 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.75     | 123.75     | 123.75     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29764    | 0.29764    | 0.29764    |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.68115    | 0.68115    | 0.68115    |   0.0 |  0.55
Other   |            | 0.1001     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418888 ave 418888 max 418888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418888
Ave neighs/atom = 104.722
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 = 273.316837507773, Press = -4.10101490882607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11549.104   -11549.104   -11690.479   -11690.479    273.49941    273.49941      68575.3      68575.3   -1171.9806   -1171.9806 
   13000   -11549.693   -11549.693   -11693.816   -11693.816    278.81609    278.81609    68439.941    68439.941    419.65357    419.65357 
Loop time of 115.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.198 hours/ns, 8.627 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.03     | 115.03     | 115.03     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066307   | 0.066307   | 0.066307   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.72757    | 0.72757    | 0.72757    |   0.0 |  0.63
Other   |            | 0.08955    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415236 ave 415236 max 415236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415236
Ave neighs/atom = 103.809
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 = 273.36240558936, Press = 0.963428782933078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11549.693   -11549.693   -11693.816   -11693.816    278.81609    278.81609    68439.941    68439.941    419.65357    419.65357 
   14000   -11552.872   -11552.872   -11692.932   -11692.932    270.95584    270.95584    68586.301    68586.301   -1672.9178   -1672.9178 
Loop time of 113.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.608 hours/ns, 8.788 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.65     | 112.65     | 112.65     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20725    | 0.20725    | 0.20725    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.84881    | 0.84881    | 0.84881    |   0.0 |  0.75
Other   |            | 0.07955    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417940 ave 417940 max 417940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417940
Ave neighs/atom = 104.485
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 = 273.518935978704, Press = -1.20334478945919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11552.872   -11552.872   -11692.932   -11692.932    270.95584    270.95584    68586.301    68586.301   -1672.9178   -1672.9178 
   15000   -11555.216   -11555.216   -11696.577   -11696.577    273.47316    273.47316    68397.748    68397.748    612.64134    612.64134 
Loop time of 111.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.026 hours/ns, 8.953 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.96     | 110.96     | 110.96     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21749    | 0.21749    | 0.21749    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49943    | 0.49943    | 0.49943    |   0.0 |  0.45
Other   |            | 0.01957    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414570 ave 414570 max 414570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414570
Ave neighs/atom = 103.642
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 = 273.486389861005, Press = -0.864836419986174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11555.216   -11555.216   -11696.577   -11696.577    273.47316    273.47316    68397.748    68397.748    612.64134    612.64134 
   16000   -11549.206   -11549.206    -11692.22    -11692.22    276.66935    276.66935    68537.089    68537.089   -837.97226   -837.97226 
Loop time of 110.356 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.655 hours/ns, 9.062 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.59     | 109.59     | 109.59     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037271   | 0.037271   | 0.037271   |   0.0 |  0.03
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.63892    | 0.63892    | 0.63892    |   0.0 |  0.58
Other   |            | 0.08944    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418598 ave 418598 max 418598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418598
Ave neighs/atom = 104.65
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 = 273.576806150042, Press = -1.65266266087022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11549.206   -11549.206    -11692.22    -11692.22    276.66935    276.66935    68537.089    68537.089   -837.97226   -837.97226 
   17000   -11556.418   -11556.418   -11696.931   -11696.931    271.83206    271.83206    68412.542    68412.542    401.39404    401.39404 
Loop time of 108.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.002 hours/ns, 9.259 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.84     | 106.84     | 106.84     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087064   | 0.087064   | 0.087064   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.90055    | 0.90055    | 0.90055    |   0.0 |  0.83
Other   |            | 0.1799     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415736 ave 415736 max 415736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415736
Ave neighs/atom = 103.934
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 = 273.576075175573, Press = 2.62275193276828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11556.418   -11556.418   -11696.931   -11696.931    271.83206    271.83206    68412.542    68412.542    401.39404    401.39404 
   18000   -11553.101   -11553.101   -11693.852   -11693.852    272.29081    272.29081    68416.466    68416.466    690.86778    690.86778 
Loop time of 108.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.150 hours/ns, 9.213 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.67     | 107.67     | 107.67     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15749    | 0.15749    | 0.15749    |   0.0 |  0.15
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.69973    | 0.69973    | 0.69973    |   0.0 |  0.64
Other   |            | 0.01938    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418388 ave 418388 max 418388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418388
Ave neighs/atom = 104.597
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 = 273.45923157963, Press = -1.02801010838339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11553.101   -11553.101   -11693.852   -11693.852    272.29081    272.29081    68416.466    68416.466    690.86778    690.86778 
   19000   -11557.386   -11557.386   -11698.379   -11698.379    272.76042    272.76042    68473.907    68473.907   -668.21353   -668.21353 
Loop time of 107.216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.782 hours/ns, 9.327 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.4      | 106.4      | 106.4      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087179   | 0.087179   | 0.087179   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57928    | 0.57928    | 0.57928    |   0.0 |  0.54
Other   |            | 0.1495     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  418670 ave 418670 max 418670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 418670
Ave neighs/atom = 104.668
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 = 273.387810228128, Press = -0.918760945889241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11557.386   -11557.386   -11698.379   -11698.379    272.76042    272.76042    68473.907    68473.907   -668.21353   -668.21353 
   20000    -11549.04    -11549.04   -11694.791   -11694.791    281.96403    281.96403    68518.832    68518.832   -806.36177   -806.36177 
Loop time of 106.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.14     | 105.14     | 105.14     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1868     | 0.1868     | 0.1868     |   0.0 |  0.18
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.72767    | 0.72767    | 0.72767    |   0.0 |  0.68
Other   |            | 0.2294     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416368 ave 416368 max 416368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416368
Ave neighs/atom = 104.092
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 = 273.315658774599, Press = -0.64376459923764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -11549.04    -11549.04   -11694.791   -11694.791    281.96403    281.96403    68518.832    68518.832   -806.36177   -806.36177 
   21000   -11555.405   -11555.405   -11694.598   -11694.598    269.27855    269.27855    68492.377    68492.377   -519.70659   -519.70659 
Loop time of 107.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.893 hours/ns, 9.292 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.86     | 106.86     | 106.86     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18705    | 0.18705    | 0.18705    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48834    | 0.48834    | 0.48834    |   0.0 |  0.45
Other   |            | 0.07944    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415866 ave 415866 max 415866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415866
Ave neighs/atom = 103.966
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 = 273.341123586478, Press = 0.964026234506669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11555.405   -11555.405   -11694.598   -11694.598    269.27855    269.27855    68492.377    68492.377   -519.70659   -519.70659 
   22000   -11556.289   -11556.289   -11697.664   -11697.664    273.49955    273.49955    68329.708    68329.708    1493.1952    1493.1952 
Loop time of 104.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.164 hours/ns, 9.525 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.09     | 104.09     | 104.09     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14721    | 0.14721    | 0.14721    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.64798    | 0.64798    | 0.64798    |   0.0 |  0.62
Other   |            | 0.09947    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  416612 ave 416612 max 416612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416612
Ave neighs/atom = 104.153
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 = 273.338451413562, Press = 1.49982185969507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11556.289   -11556.289   -11697.664   -11697.664    273.49955    273.49955    68329.708    68329.708    1493.1952    1493.1952 
   23000   -11550.948   -11550.948   -11692.144   -11692.144    273.15428    273.15428    68468.243    68468.243    134.75623    134.75623 
Loop time of 106.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.552 hours/ns, 9.400 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.52     | 105.52     | 105.52     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097656   | 0.097656   | 0.097656   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.69908    | 0.69908    | 0.69908    |   0.0 |  0.66
Other   |            | 0.06947    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  419932 ave 419932 max 419932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 419932
Ave neighs/atom = 104.983
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 = 273.280680160994, Press = -1.19076664210306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11550.948   -11550.948   -11692.144   -11692.144    273.15428    273.15428    68468.243    68468.243    134.75623    134.75623 
   24000   -11556.514   -11556.514   -11698.299   -11698.299    274.29286    274.29286    68471.603    68471.603   -617.53943   -617.53943 
Loop time of 106.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.548 hours/ns, 9.401 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.44     | 105.44     | 105.44     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12741    | 0.12741    | 0.12741    |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.72942    | 0.72942    | 0.72942    |   0.0 |  0.69
Other   |            | 0.07965    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  417264 ave 417264 max 417264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417264
Ave neighs/atom = 104.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68460.1883178285

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0