# 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 3.635521709918977*${_u_distance}
variable latticeconst_converted equal 3.635521709918977*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63552170991898
Lattice spacing in x,y,z = 3.63552 3.63552 3.63552
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3552 36.3552 36.3552)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000467777 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48050.7562549111    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*${_u_distance})
variable      V0_metal equal 48050.7562549111/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48050.7562549111*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48050.7562549111 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 = 5.9
  ghost atom cutoff = 5.9
  binsize = 2.95, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16253.087   -16253.087   -16404.619   -16404.619       293.15       293.15    48050.756    48050.756    3368.4793    3368.4793 
    1000    -16083.56    -16083.56   -16246.801   -16246.801    315.80042    315.80042    49013.579    49013.579   -1887.0645   -1887.0645 
Loop time of 566.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.442 hours/ns, 1.764 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.59     | 566.59     | 566.59     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035684   | 0.035684   | 0.035684   |   0.0 |  0.01
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

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:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -16083.56    -16083.56   -16246.801   -16246.801    315.80042    315.80042    49013.579    49013.579   -1887.0645   -1887.0645 
    2000   -16101.503   -16101.503   -16252.673   -16252.673     292.4483     292.4483    48900.089    48900.089    203.06803    203.06803 
Loop time of 567.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.518 hours/ns, 1.763 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.86     | 566.86     | 566.86     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03607    | 0.03607    | 0.03607    |   0.0 |  0.01
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.15066    | 0.15066    | 0.15066    |   0.0 |  0.03
Other   |            | 0.01805    |            |       |  0.00

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:  296234 ave 296234 max 296234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296234
Ave neighs/atom = 74.0585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16101.503   -16101.503   -16252.673   -16252.673     292.4483     292.4483    48900.089    48900.089    203.06803    203.06803 
    3000   -16090.756   -16090.756   -16246.132   -16246.132    300.58568    300.58568    48951.848    48951.848   -256.91101   -256.91101 
Loop time of 566.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.486 hours/ns, 1.764 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.75     | 566.75     | 566.75     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035797   | 0.035797   | 0.035797   |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14893    | 0.14893    | 0.14893    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  0.00

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:  297312 ave 297312 max 297312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297312
Ave neighs/atom = 74.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16090.756   -16090.756   -16246.132   -16246.132    300.58568    300.58568    48951.848    48951.848   -256.91101   -256.91101 
    4000   -16100.818   -16100.818   -16248.569   -16248.569    285.83415    285.83415    48912.669    48912.669    338.08433    338.08433 
Loop time of 562.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.264 hours/ns, 1.778 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.35     | 562.35     | 562.35     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035629   | 0.035629   | 0.035629   |   0.0 |  0.01
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14927    | 0.14927    | 0.14927    |   0.0 |  0.03
Other   |            | 0.01812    |            |       |  0.00

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:  296722 ave 296722 max 296722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296722
Ave neighs/atom = 74.1805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16100.818   -16100.818   -16248.569   -16248.569    285.83415    285.83415    48912.669    48912.669    338.08433    338.08433 
    5000   -16091.709   -16091.709   -16246.817   -16246.817    300.06811    300.06811    48934.607    48934.607    126.13228    126.13228 
Loop time of 562.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.136 hours/ns, 1.779 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 561.89     | 561.89     | 561.89     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035859   | 0.035859   | 0.035859   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15083    | 0.15083    | 0.15083    |   0.0 |  0.03
Other   |            | 0.01804    |            |       |  0.00

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:  297012 ave 297012 max 297012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297012
Ave neighs/atom = 74.253
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 = 297.482923537922, Press = -267.094339382933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16091.709   -16091.709   -16246.817   -16246.817    300.06811    300.06811    48934.607    48934.607    126.13228    126.13228 
    6000   -16099.402   -16099.402   -16249.049   -16249.049    289.50148    289.50148    48950.619    48950.619   -659.93049   -659.93049 
Loop time of 563.713 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.587 hours/ns, 1.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.5      | 563.5      | 563.5      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035829   | 0.035829   | 0.035829   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15793    | 0.15793    | 0.15793    |   0.0 |  0.03
Other   |            | 0.01804    |            |       |  0.00

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:  296806 ave 296806 max 296806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296806
Ave neighs/atom = 74.2015
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 = 293.248580029289, Press = -4.08047880821441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16099.402   -16099.402   -16249.049   -16249.049    289.50148    289.50148    48950.619    48950.619   -659.93049   -659.93049 
    7000   -16093.528   -16093.528   -16245.198   -16245.198     293.4159     293.4159    48856.613    48856.613    2486.4522    2486.4522 
Loop time of 566.313 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.309 hours/ns, 1.766 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.1      | 566.1      | 566.1      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035849   | 0.035849   | 0.035849   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.15468    | 0.15468    | 0.15468    |   0.0 |  0.03
Other   |            | 0.01808    |            |       |  0.00

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:  296900 ave 296900 max 296900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296900
Ave neighs/atom = 74.225
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 = 293.374435054403, Press = -9.88273253597207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16093.528   -16093.528   -16245.198   -16245.198     293.4159     293.4159    48856.613    48856.613    2486.4522    2486.4522 
    8000    -16098.34    -16098.34   -16248.085   -16248.085    289.69253    289.69253    49028.069    49028.069   -2819.2623   -2819.2623 
Loop time of 565.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.951 hours/ns, 1.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.82     | 564.82     | 564.82     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035952   | 0.035952   | 0.035952   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15444    | 0.15444    | 0.15444    |   0.0 |  0.03
Other   |            | 0.01809    |            |       |  0.00

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:  297290 ave 297290 max 297290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297290
Ave neighs/atom = 74.3225
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 = 293.067429451127, Press = -2.60862223310488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -16098.34    -16098.34   -16248.085   -16248.085    289.69253    289.69253    49028.069    49028.069   -2819.2623   -2819.2623 
    9000   -16095.205   -16095.205   -16249.976   -16249.976    299.41557    299.41557     48903.47     48903.47    569.14275    569.14275 
Loop time of 564.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.885 hours/ns, 1.771 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.58     | 564.58     | 564.58     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035717   | 0.035717   | 0.035717   |   0.0 |  0.01
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.15416    | 0.15416    | 0.15416    |   0.0 |  0.03
Other   |            | 0.01801    |            |       |  0.00

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:  295916 ave 295916 max 295916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295916
Ave neighs/atom = 73.979
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 = 293.081956134123, Press = -5.37279015516615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16095.205   -16095.205   -16249.976   -16249.976    299.41557    299.41557     48903.47     48903.47    569.14275    569.14275 
   10000   -16098.772   -16098.772   -16247.432   -16247.432    287.59199    287.59199    48937.467    48937.467   -88.756874   -88.756874 
Loop time of 567.617 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.671 hours/ns, 1.762 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 567.41     | 567.41     | 567.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036212   | 0.036212   | 0.036212   |   0.0 |  0.01
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.15499    | 0.15499    | 0.15499    |   0.0 |  0.03
Other   |            | 0.01804    |            |       |  0.00

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:  297268 ave 297268 max 297268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297268
Ave neighs/atom = 74.317
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 = 292.803694807626, Press = -3.35567180758948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16098.772   -16098.772   -16247.432   -16247.432    287.59199    287.59199    48937.467    48937.467   -88.756874   -88.756874 
   11000   -16097.284   -16097.284   -16248.706   -16248.706    292.93728    292.93728    48926.515    48926.515    105.25835    105.25835 
Loop time of 565.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.992 hours/ns, 1.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.96     | 564.96     | 564.96     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036027   | 0.036027   | 0.036027   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15601    | 0.15601    | 0.15601    |   0.0 |  0.03
Other   |            | 0.01798    |            |       |  0.00

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:  297218 ave 297218 max 297218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297218
Ave neighs/atom = 74.3045
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 = 292.698669938819, Press = -0.336905807141355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16097.284   -16097.284   -16248.706   -16248.706    292.93728    292.93728    48926.515    48926.515    105.25835    105.25835 
   12000   -16096.371   -16096.371   -16245.076   -16245.076    287.68083    287.68083    48955.918    48955.918   -390.41726   -390.41726 
Loop time of 563.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.554 hours/ns, 1.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.38     | 563.38     | 563.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036013   | 0.036013   | 0.036013   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15666    | 0.15666    | 0.15666    |   0.0 |  0.03
Other   |            | 0.01824    |            |       |  0.00

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:  297018 ave 297018 max 297018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297018
Ave neighs/atom = 74.2545
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 = 292.447506065634, Press = -0.00511363907142401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16096.371   -16096.371   -16245.076   -16245.076    287.68083    287.68083    48955.918    48955.918   -390.41726   -390.41726 
   13000    -16096.89    -16096.89   -16247.776   -16247.776    291.89916    291.89916    48894.691    48894.691    1018.7548    1018.7548 
Loop time of 562.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.154 ns/day, 156.230 hours/ns, 1.778 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 562.22     | 562.22     | 562.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035771   | 0.035771   | 0.035771   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15416    | 0.15416    | 0.15416    |   0.0 |  0.03
Other   |            | 0.01827    |            |       |  0.00

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:  296400 ave 296400 max 296400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296400
Ave neighs/atom = 74.1
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 = 292.604437037529, Press = -6.96886862702254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -16096.89    -16096.89   -16247.776   -16247.776    291.89916    291.89916    48894.691    48894.691    1018.7548    1018.7548 
   14000   -16094.203   -16094.203   -16245.889   -16245.889    293.44835    293.44835    49004.148    49004.148   -1723.3696   -1723.3696 
Loop time of 567.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.515 hours/ns, 1.764 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.84     | 566.84     | 566.84     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035854   | 0.035854   | 0.035854   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15445    | 0.15445    | 0.15445    |   0.0 |  0.03
Other   |            | 0.01815    |            |       |  0.00

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:  297250 ave 297250 max 297250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297250
Ave neighs/atom = 74.3125
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 = 292.712484748834, Press = 3.76153071261552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16094.203   -16094.203   -16245.889   -16245.889    293.44835    293.44835    49004.148    49004.148   -1723.3696   -1723.3696 
   15000   -16098.447   -16098.447   -16248.919   -16248.919    291.09745    291.09745    48903.936    48903.936    603.18916    603.18916 
Loop time of 568.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.818 hours/ns, 1.760 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 567.94     | 567.94     | 567.94     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03589    | 0.03589    | 0.03589    |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.03
Other   |            | 0.0181     |            |       |  0.00

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:  296114 ave 296114 max 296114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296114
Ave neighs/atom = 74.0285
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 = 292.683744872575, Press = -3.04749398324184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16098.447   -16098.447   -16248.919   -16248.919    291.09745    291.09745    48903.936    48903.936    603.18916    603.18916 
   16000   -16097.708   -16097.708   -16248.555   -16248.555    291.82475    291.82475    48951.574    48951.574   -624.79255   -624.79255 
Loop time of 564.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.679 hours/ns, 1.773 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.84     | 563.84     | 563.84     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035714   | 0.035714   | 0.035714   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

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:  297064 ave 297064 max 297064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297064
Ave neighs/atom = 74.266
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 = 292.670011250131, Press = 0.865215284480046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16097.708   -16097.708   -16248.555   -16248.555    291.82475    291.82475    48951.574    48951.574   -624.79255   -624.79255 
   17000   -16095.061   -16095.061   -16247.582   -16247.582    295.06088    295.06088    48901.443    48901.443    911.25228    911.25228 
Loop time of 565.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.107 hours/ns, 1.768 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.38     | 565.38     | 565.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035709   | 0.035709   | 0.035709   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15369    | 0.15369    | 0.15369    |   0.0 |  0.03
Other   |            | 0.01854    |            |       |  0.00

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:  296930 ave 296930 max 296930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296930
Ave neighs/atom = 74.2325
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 = 292.566055584681, Press = -2.58512350741774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16095.061   -16095.061   -16247.582   -16247.582    295.06088    295.06088    48901.443    48901.443    911.25228    911.25228 
   18000   -16090.423   -16090.423   -16242.462   -16242.462    294.12803    294.12803    48975.507    48975.507   -500.44887   -500.44887 
Loop time of 563.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.471 hours/ns, 1.775 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.09     | 563.09     | 563.09     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035764   | 0.035764   | 0.035764   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15379    | 0.15379    | 0.15379    |   0.0 |  0.03
Other   |            | 0.01795    |            |       |  0.00

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:  296796 ave 296796 max 296796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296796
Ave neighs/atom = 74.199
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 = 292.67010206398, Press = -0.208485545238824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16090.423   -16090.423   -16242.462   -16242.462    294.12803    294.12803    48975.507    48975.507   -500.44887   -500.44887 
   19000   -16096.692   -16096.692   -16249.089   -16249.089    294.82111    294.82111     48913.15     48913.15    371.02095    371.02095 
Loop time of 564.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.765 hours/ns, 1.772 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.14     | 564.14     | 564.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035945   | 0.035945   | 0.035945   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1551     | 0.1551     | 0.1551     |   0.0 |  0.03
Other   |            | 0.01821    |            |       |  0.00

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:  295966 ave 295966 max 295966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295966
Ave neighs/atom = 73.9915
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 = 292.74611265326, Press = -0.030438071420744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16096.692   -16096.692   -16249.089   -16249.089    294.82111    294.82111     48913.15     48913.15    371.02095    371.02095 
   20000   -16095.825   -16095.825   -16247.593   -16247.593    293.60669    293.60669     48915.34     48915.34    491.72159    491.72159 
Loop time of 565.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.067 hours/ns, 1.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.23     | 565.23     | 565.23     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035913   | 0.035913   | 0.035913   |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15452    | 0.15452    | 0.15452    |   0.0 |  0.03
Other   |            | 0.01818    |            |       |  0.00

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:  297332 ave 297332 max 297332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297332
Ave neighs/atom = 74.333
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 = 292.803365885791, Press = 0.764848185581309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16095.825   -16095.825   -16247.593   -16247.593    293.60669    293.60669     48915.34     48915.34    491.72159    491.72159 
   21000   -16091.765   -16091.765   -16242.997   -16242.997    292.56918    292.56918    48938.694    48938.694    448.70349    448.70349 
Loop time of 564.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.730 hours/ns, 1.772 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.02     | 564.02     | 564.02     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03628    | 0.03628    | 0.03628    |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15504    | 0.15504    | 0.15504    |   0.0 |  0.03
Other   |            | 0.01821    |            |       |  0.00

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:  297186 ave 297186 max 297186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297186
Ave neighs/atom = 74.2965
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 = 292.819534215999, Press = -3.67238344176331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16091.765   -16091.765   -16242.997   -16242.997    292.56918    292.56918    48938.694    48938.694    448.70349    448.70349 
   22000   -16095.985   -16095.985   -16250.725   -16250.725    299.35545    299.35545    48982.114    48982.114   -1704.8844   -1704.8844 
Loop time of 564.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.681 hours/ns, 1.773 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.85     | 563.85     | 563.85     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035602   | 0.035602   | 0.035602   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15337    | 0.15337    | 0.15337    |   0.0 |  0.03
Other   |            | 0.01795    |            |       |  0.00

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:  296294 ave 296294 max 296294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296294
Ave neighs/atom = 74.0735
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 = 292.892941973564, Press = -0.238250065106019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16095.985   -16095.985   -16250.725   -16250.725    299.35545    299.35545    48982.114    48982.114   -1704.8844   -1704.8844 
   23000   -16097.108   -16097.108   -16247.809   -16247.809    291.54028    291.54028    48882.171    48882.171    1421.6777    1421.6777 
Loop time of 563.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.594 hours/ns, 1.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.53     | 563.53     | 563.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035559   | 0.035559   | 0.035559   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15374    | 0.15374    | 0.15374    |   0.0 |  0.03
Other   |            | 0.01807    |            |       |  0.00

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:  296944 ave 296944 max 296944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296944
Ave neighs/atom = 74.236
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 = 292.925112262445, Press = -0.432896609062568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16097.108   -16097.108   -16247.809   -16247.809    291.54028    291.54028    48882.171    48882.171    1421.6777    1421.6777 
   24000   -16092.236   -16092.236   -16245.271   -16245.271    296.05673    296.05673    49022.297    49022.297    -2181.661    -2181.661 
Loop time of 565.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.045 hours/ns, 1.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.16     | 565.16     | 565.16     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035638   | 0.035638   | 0.035638   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15388    | 0.15388    | 0.15388    |   0.0 |  0.03
Other   |            | 0.01823    |            |       |  0.00

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:  297650 ave 297650 max 297650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297650
Ave neighs/atom = 74.4125
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 = 293.036055807695, Press = -2.41811561962104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16092.236   -16092.236   -16245.271   -16245.271    296.05673    296.05673    49022.297    49022.297    -2181.661    -2181.661 
   25000   -16098.138   -16098.138   -16250.683   -16250.683    295.10892    295.10892    48838.809    48838.809    2340.1562    2340.1562 
Loop time of 566.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.372 hours/ns, 1.765 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 566.33     | 566.33     | 566.33     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035917   | 0.035917   | 0.035917   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15447    | 0.15447    | 0.15447    |   0.0 |  0.03
Other   |            | 0.01813    |            |       |  0.00

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:  295968 ave 295968 max 295968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295968
Ave neighs/atom = 73.992
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 = 293.046969528009, Press = 3.2819239462799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16098.138   -16098.138   -16250.683   -16250.683    295.10892    295.10892    48838.809    48838.809    2340.1562    2340.1562 
   26000   -16093.085   -16093.085   -16245.062   -16245.062    294.00981    294.00981    49005.776    49005.776     -1691.62     -1691.62 
Loop time of 563.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.610 hours/ns, 1.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 563.59     | 563.59     | 563.59     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035618   | 0.035618   | 0.035618   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15353    | 0.15353    | 0.15353    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

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:  298016 ave 298016 max 298016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298016
Ave neighs/atom = 74.504
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 = 293.125144938084, Press = -2.62343621725544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16093.085   -16093.085   -16245.062   -16245.062    294.00981    294.00981    49005.776    49005.776     -1691.62     -1691.62 
   27000   -16096.719   -16096.719   -16248.644   -16248.644    293.90818    293.90818    48932.773    48932.773   -126.50726   -126.50726 
Loop time of 564.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.941 hours/ns, 1.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.78     | 564.78     | 564.78     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035605   | 0.035605   | 0.035605   |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.15356    | 0.15356    | 0.15356    |   0.0 |  0.03
Other   |            | 0.01793    |            |       |  0.00

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:  296080 ave 296080 max 296080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296080
Ave neighs/atom = 74.02
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 = 293.149091201264, Press = 0.257581702672921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16096.719   -16096.719   -16248.644   -16248.644    293.90818    293.90818    48932.773    48932.773   -126.50726   -126.50726 
   28000   -16095.349   -16095.349   -16247.014   -16247.014    293.40619    293.40619     48936.74     48936.74    15.824559    15.824559 
Loop time of 565.206 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.002 hours/ns, 1.769 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565        | 565        | 565        |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035633   | 0.035633   | 0.035633   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15398    | 0.15398    | 0.15398    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

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:  296640 ave 296640 max 296640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296640
Ave neighs/atom = 74.16
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 = 293.15359528569, Press = -1.10418446822882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16095.349   -16095.349   -16247.014   -16247.014    293.40619    293.40619     48936.74     48936.74    15.824559    15.824559 
   29000   -16097.812   -16097.812   -16249.733   -16249.733    293.90071    293.90071     48909.85     48909.85    425.94332    425.94332 
Loop time of 567.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.735 hours/ns, 1.761 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 567.64     | 567.64     | 567.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035909   | 0.035909   | 0.035909   |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.03
Other   |            | 0.01804    |            |       |  0.00

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:  296856 ave 296856 max 296856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296856
Ave neighs/atom = 74.214
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 = 293.122629489472, Press = 0.812181799945224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16097.812   -16097.812   -16249.733   -16249.733    293.90071    293.90071     48909.85     48909.85    425.94332    425.94332 
   30000   -16096.116   -16096.116   -16248.241   -16248.241    294.29634    294.29634     48909.67     48909.67    701.19251    701.19251 
Loop time of 564.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 156.931 hours/ns, 1.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.74     | 564.74     | 564.74     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035822   | 0.035822   | 0.035822   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16032    | 0.16032    | 0.16032    |   0.0 |  0.03
Other   |            | 0.01802    |            |       |  0.00

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:  297400 ave 297400 max 297400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297400
Ave neighs/atom = 74.35
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 = 293.048493908279, Press = -3.83439696774605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16096.116   -16096.116   -16248.241   -16248.241    294.29634    294.29634     48909.67     48909.67    701.19251    701.19251 
   31000   -16094.333   -16094.333   -16247.243   -16247.243     295.8154     295.8154    48982.378    48982.378   -1307.6399   -1307.6399 
Loop time of 565.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.146 hours/ns, 1.768 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.52     | 565.52     | 565.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035833   | 0.035833   | 0.035833   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.03
Other   |            | 0.01966    |            |       |  0.00

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:  297424 ave 297424 max 297424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297424
Ave neighs/atom = 74.356
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 = 293.093637625665, Press = 0.622301604111674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16094.333   -16094.333   -16247.243   -16247.243     295.8154     295.8154    48982.378    48982.378   -1307.6399   -1307.6399 
   32000   -16098.918   -16098.918   -16249.613   -16249.613     291.5303     291.5303    48934.168    48934.168   -315.02773   -315.02773 
Loop time of 565.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.153 ns/day, 157.192 hours/ns, 1.767 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 565.68     | 565.68     | 565.68     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035873   | 0.035873   | 0.035873   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.1556     | 0.1556     | 0.1556     |   0.0 |  0.03
Other   |            | 0.01811    |            |       |  0.00

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:  296452 ave 296452 max 296452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296452
Ave neighs/atom = 74.113
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 = 293.048814469097, Press = -1.0776316860046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16098.918   -16098.918   -16249.613   -16249.613     291.5303     291.5303    48934.168    48934.168   -315.02773   -315.02773 
   33000    -16092.96    -16092.96   -16244.379   -16244.379     292.9295     292.9295    48940.512    48940.512     320.3315     320.3315 
Loop time of 525.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.164 ns/day, 146.067 hours/ns, 1.902 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 525.64     | 525.64     | 525.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034887   | 0.034887   | 0.034887   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15047    | 0.15047    | 0.15047    |   0.0 |  0.03
Other   |            | 0.01751    |            |       |  0.00

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:  296928 ave 296928 max 296928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296928
Ave neighs/atom = 74.232
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 = 293.035783790489, Press = 0.466166356823689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -16092.96    -16092.96   -16244.379   -16244.379     292.9295     292.9295    48940.512    48940.512     320.3315     320.3315 
   34000   -16099.152   -16099.152   -16248.908   -16248.908    289.71464    289.71464        48882        48882    1250.0477    1250.0477 
Loop time of 529.261 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.163 ns/day, 147.017 hours/ns, 1.889 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 529.06     | 529.06     | 529.06     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034982   | 0.034982   | 0.034982   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14994    | 0.14994    | 0.14994    |   0.0 |  0.03
Other   |            | 0.01782    |            |       |  0.00

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:  296946 ave 296946 max 296946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296946
Ave neighs/atom = 74.2365
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 = 293.017687370944, Press = -1.10009336088377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16099.152   -16099.152   -16248.908   -16248.908    289.71464    289.71464        48882        48882    1250.0477    1250.0477 
   35000   -16094.724   -16094.724   -16247.359   -16247.359    295.28432    295.28432    48996.839    48996.839   -1742.1209   -1742.1209 
Loop time of 521.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.863 hours/ns, 1.918 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 521.31     | 521.31     | 521.31     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036292   | 0.036292   | 0.036292   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14879    | 0.14879    | 0.14879    |   0.0 |  0.03
Other   |            | 0.01745    |            |       |  0.00

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:  297498 ave 297498 max 297498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297498
Ave neighs/atom = 74.3745
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 = 293.028216775007, Press = -0.459762257122943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16094.724   -16094.724   -16247.359   -16247.359    295.28432    295.28432    48996.839    48996.839   -1742.1209   -1742.1209 
   36000   -16096.358   -16096.358    -16248.67    -16248.67    294.65945    294.65945    48850.168    48850.168    2287.8989    2287.8989 
Loop time of 525.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.165 ns/day, 145.840 hours/ns, 1.905 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.82     | 524.82     | 524.82     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03478    | 0.03478    | 0.03478    |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.14947    | 0.14947    | 0.14947    |   0.0 |  0.03
Other   |            | 0.01749    |            |       |  0.00

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:  296802 ave 296802 max 296802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296802
Ave neighs/atom = 74.2005
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 = 293.035767948329, Press = -0.451107644885464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -16096.358   -16096.358    -16248.67    -16248.67    294.65945    294.65945    48850.168    48850.168    2287.8989    2287.8989 
   37000    -16087.07    -16087.07    -16241.42    -16241.42    298.60154    298.60154    48986.114    48986.114    -579.7435    -579.7435 
Loop time of 530.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.163 ns/day, 147.446 hours/ns, 1.884 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 530.6      | 530.6      | 530.6      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034661   | 0.034661   | 0.034661   |   0.0 |  0.01
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.14983    | 0.14983    | 0.14983    |   0.0 |  0.03
Other   |            | 0.01747    |            |       |  0.00

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:  297774 ave 297774 max 297774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297774
Ave neighs/atom = 74.4435
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
48934.3451340335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0