# 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 3.6336620748043056*${_u_distance}
variable latticeconst_converted equal 3.6336620748043056*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63366207480431
Lattice spacing in x,y,z = 3.63366 3.63366 3.63366
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3366 36.3366 36.3366)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000334024 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_LiHuChen_2018_Cu__MO_529419924683_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 47977.0574731016    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*${_u_distance})
variable      V0_metal equal 47977.0574731016/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47977.0574731016*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47977.0574731016 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 = 5.7
  ghost atom cutoff = 5.7
  binsize = 2.85, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16254.654   -16254.654   -16406.186   -16406.186       293.15       293.15    47977.057    47977.057     3373.572     3373.572 
    1000   -16095.757   -16095.757   -16253.169   -16253.169    304.52427    304.52427    48938.579    48938.579   -2074.4258   -2074.4258 
Loop time of 1957.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.044 ns/day, 543.721 hours/ns, 0.511 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1956.6     | 1956.6     | 1956.6     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10701    | 0.10701    | 0.10701    |   0.0 |  0.01
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.57054    | 0.57054    | 0.57054    |   0.0 |  0.03
Other   |            | 0.1282     |            |       |  0.01

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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16095.757   -16095.757   -16253.169   -16253.169    304.52427    304.52427    48938.579    48938.579   -2074.4258   -2074.4258 
    2000   -16109.975   -16109.975   -16256.716   -16256.716    283.88033    283.88033    48812.617    48812.617    640.98682    640.98682 
Loop time of 1900.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 527.949 hours/ns, 0.526 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1900       | 1900       | 1900       |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086433   | 0.086433   | 0.086433   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.42046    | 0.42046    | 0.42046    |   0.0 |  0.02
Other   |            | 0.06794    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5827 ave 5827 max 5827 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:  238204 ave 238204 max 238204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238204
Ave neighs/atom = 59.551
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16109.975   -16109.975   -16256.716   -16256.716    283.88033    283.88033    48812.617    48812.617    640.98682    640.98682 
    3000   -16100.616   -16100.616   -16254.009   -16254.009    296.74818    296.74818    48904.742    48904.742   -1342.3719   -1342.3719 
Loop time of 1890.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 525.080 hours/ns, 0.529 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1889.6     | 1889.6     | 1889.6     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10675    | 0.10675    | 0.10675    |   0.0 |  0.01
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.5546     | 0.5546     | 0.5546     |   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:    5829 ave 5829 max 5829 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:  239972 ave 239972 max 239972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239972
Ave neighs/atom = 59.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16100.616   -16100.616   -16254.009   -16254.009    296.74818    296.74818    48904.742    48904.742   -1342.3719   -1342.3719 
    4000   -16105.592   -16105.592     -16255.7     -16255.7    290.39483    290.39483    48813.038    48813.038    899.72864    899.72864 
Loop time of 1899.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 527.691 hours/ns, 0.526 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1898.8     | 1898.8     | 1898.8     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18682    | 0.18682    | 0.18682    |   0.0 |  0.01
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56969    | 0.56969    | 0.56969    |   0.0 |  0.03
Other   |            | 0.08834    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5827 ave 5827 max 5827 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:  239070 ave 239070 max 239070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239070
Ave neighs/atom = 59.7675
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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16105.592   -16105.592     -16255.7     -16255.7    290.39483    290.39483    48813.038    48813.038    899.72864    899.72864 
    5000   -16104.883   -16104.883   -16256.818   -16256.818    293.93005    293.93005    48889.204    48889.204   -1344.1579   -1344.1579 
Loop time of 1882.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 522.874 hours/ns, 0.531 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1881.6     | 1881.6     | 1881.6     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086659   | 0.086659   | 0.086659   |   0.0 |  0.00
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.5998     | 0.5998     | 0.5998     |   0.0 |  0.03
Other   |            | 0.06824    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5830 ave 5830 max 5830 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:  239400 ave 239400 max 239400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239400
Ave neighs/atom = 59.85
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 = 295.364447977873, Press = 74.5084530423422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16104.883   -16104.883   -16256.818   -16256.818    293.93005    293.93005    48889.204    48889.204   -1344.1579   -1344.1579 
    6000   -16101.666   -16101.666   -16255.426   -16255.426    297.45936    297.45936    48801.914    48801.914    1326.8353    1326.8353 
Loop time of 1891.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 525.384 hours/ns, 0.529 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1890.7     | 1890.7     | 1890.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17712    | 0.17712    | 0.17712    |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46265    | 0.46265    | 0.46265    |   0.0 |  0.02
Other   |            | 0.08326    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  238524 ave 238524 max 238524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238524
Ave neighs/atom = 59.631
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.492192557567, Press = 29.3480093441062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16101.666   -16101.666   -16255.426   -16255.426    297.45936    297.45936    48801.914    48801.914    1326.8353    1326.8353 
    7000   -16106.283   -16106.283   -16255.892   -16255.892    289.42841    289.42841    48880.177    48880.177   -1037.3637   -1037.3637 
Loop time of 1117.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.077 ns/day, 310.547 hours/ns, 0.894 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1117.5     | 1117.5     | 1117.5     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086747   | 0.086747   | 0.086747   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36431    | 0.36431    | 0.36431    |   0.0 |  0.03
Other   |            | 0.03814    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  239712 ave 239712 max 239712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239712
Ave neighs/atom = 59.928
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 = 293.021944503807, Press = 22.9310460763261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16106.283   -16106.283   -16255.892   -16255.892    289.42841    289.42841    48880.177    48880.177   -1037.3637   -1037.3637 
    8000   -16103.807   -16103.807    -16254.42    -16254.42    291.37088    291.37088    48812.701    48812.701     1062.272     1062.272 
Loop time of 1113.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 309.232 hours/ns, 0.898 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1112.8     | 1112.8     | 1112.8     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056212   | 0.056212   | 0.056212   |   0.0 |  0.01
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33348    | 0.33348    | 0.33348    |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  238964 ave 238964 max 238964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238964
Ave neighs/atom = 59.741
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 = 292.919584323917, Press = 0.426655045320679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16103.807   -16103.807    -16254.42    -16254.42    291.37088    291.37088    48812.701    48812.701     1062.272     1062.272 
    9000    -16109.24    -16109.24   -16258.707   -16258.707    289.15319    289.15319    48842.399    48842.399   -364.80436   -364.80436 
Loop time of 1109.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 308.298 hours/ns, 0.901 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1109.5     | 1109.5     | 1109.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05611    | 0.05611    | 0.05611    |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31318    | 0.31318    | 0.31318    |   0.0 |  0.03
Other   |            | 0.018      |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5833 ave 5833 max 5833 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:  239824 ave 239824 max 239824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239824
Ave neighs/atom = 59.956
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 = 292.641878358126, Press = 13.5764456368151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -16109.24    -16109.24   -16258.707   -16258.707    289.15319    289.15319    48842.399    48842.399   -364.80436   -364.80436 
   10000   -16102.211   -16102.211   -16256.414   -16256.414    298.31464    298.31464    48821.883    48821.883    675.18415    675.18415 
Loop time of 1109.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 308.093 hours/ns, 0.902 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1108.7     | 1108.7     | 1108.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066261   | 0.066261   | 0.066261   |   0.0 |  0.01
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.31934    | 0.31934    | 0.31934    |   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:    5829 ave 5829 max 5829 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:  238822 ave 238822 max 238822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238822
Ave neighs/atom = 59.7055
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 = 292.402295076154, Press = -6.17174557454892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16102.211   -16102.211   -16256.414   -16256.414    298.31464    298.31464    48821.883    48821.883    675.18415    675.18415 
   11000   -16106.799   -16106.799   -16257.073   -16257.073     290.7157     290.7157    48848.729    48848.729   -281.30788   -281.30788 
Loop time of 1106.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.078 ns/day, 307.346 hours/ns, 0.904 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1106       | 1106       | 1106       |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056236   | 0.056236   | 0.056236   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3455     | 0.3455     | 0.3455     |   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:    5824 ave 5824 max 5824 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:  239586 ave 239586 max 239586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239586
Ave neighs/atom = 59.8965
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 = 292.348278950997, Press = 12.7890790689732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16106.799   -16106.799   -16257.073   -16257.073     290.7157     290.7157    48848.729    48848.729   -281.30788   -281.30788 
   12000   -16101.616   -16101.616    -16256.32    -16256.32    299.28487    299.28487    48853.968    48853.968   -266.96334   -266.96334 
Loop time of 1092.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.079 ns/day, 303.350 hours/ns, 0.916 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1091.6     | 1091.6     | 1091.6     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036289   | 0.036289   | 0.036289   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3591     | 0.3591     | 0.3591     |   0.0 |  0.03
Other   |            | 0.01806    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5821 ave 5821 max 5821 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:  239356 ave 239356 max 239356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239356
Ave neighs/atom = 59.839
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 = 292.510567420101, Press = -3.85410172181446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16101.616   -16101.616    -16256.32    -16256.32    299.28487    299.28487    48853.968    48853.968   -266.96334   -266.96334 
   13000   -16103.892   -16103.892   -16255.417   -16255.417    293.13596    293.13596    48833.941    48833.941     360.2057     360.2057 
Loop time of 1052.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 292.405 hours/ns, 0.950 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1052.2     | 1052.2     | 1052.2     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096927   | 0.096927   | 0.096927   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34237    | 0.34237    | 0.34237    |   0.0 |  0.03
Other   |            | 0.04034    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  239098 ave 239098 max 239098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239098
Ave neighs/atom = 59.7745
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 = 292.600760092633, Press = 4.93622072954413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16103.892   -16103.892   -16255.417   -16255.417    293.13596    293.13596    48833.941    48833.941     360.2057     360.2057 
   14000   -16105.212   -16105.212   -16256.792   -16256.792    293.24097    293.24097    48860.641    48860.641    -496.1778    -496.1778 
Loop time of 1049.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.082 ns/day, 291.442 hours/ns, 0.953 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1048.7     | 1048.7     | 1048.7     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076224   | 0.076224   | 0.076224   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33266    | 0.33266    | 0.33266    |   0.0 |  0.03
Other   |            | 0.03793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5834 ave 5834 max 5834 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:  239468 ave 239468 max 239468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239468
Ave neighs/atom = 59.867
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 = 292.715911482406, Press = -1.41550684919503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16105.212   -16105.212   -16256.792   -16256.792    293.24097    293.24097    48860.641    48860.641    -496.1778    -496.1778 
   15000   -16104.622   -16104.622   -16254.374   -16254.374    289.70612    289.70612    48825.785    48825.785    655.39207    655.39207 
Loop time of 1044.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.083 ns/day, 290.004 hours/ns, 0.958 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1043.5     | 1043.5     | 1043.5     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096187   | 0.096187   | 0.096187   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35165    | 0.35165    | 0.35165    |   0.0 |  0.03
Other   |            | 0.03786    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5830 ave 5830 max 5830 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:  238874 ave 238874 max 238874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238874
Ave neighs/atom = 59.7185
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 = 292.82386823061, Press = 6.84400073228513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16104.622   -16104.622   -16254.374   -16254.374    289.70612    289.70612    48825.785    48825.785    655.39207    655.39207 
   16000   -16108.403   -16108.403   -16258.566   -16258.566    290.50185    290.50185    48834.545    48834.545   -133.12962   -133.12962 
Loop time of 1012.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.085 ns/day, 281.227 hours/ns, 0.988 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1012.1     | 1012.1     | 1012.1     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05942    | 0.05942    | 0.05942    |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26449    | 0.26449    | 0.26449    |   0.0 |  0.03
Other   |            | 0.0383     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5832 ave 5832 max 5832 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:  239794 ave 239794 max 239794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239794
Ave neighs/atom = 59.9485
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 = 292.881518891003, Press = -0.728789323358008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16108.403   -16108.403   -16258.566   -16258.566    290.50185    290.50185    48834.545    48834.545   -133.12962   -133.12962 
   17000   -16103.048   -16103.048   -16254.217   -16254.217    292.44717    292.44717    48786.967    48786.967    1842.4053    1842.4053 
Loop time of 1002.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.086 ns/day, 278.405 hours/ns, 0.998 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1001.9     | 1001.9     | 1001.9     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10638    | 0.10638    | 0.10638    |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21338    | 0.21338    | 0.21338    |   0.0 |  0.02
Other   |            | 0.03796    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5828 ave 5828 max 5828 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:  239318 ave 239318 max 239318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239318
Ave neighs/atom = 59.8295
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 = 292.844972835972, Press = 3.58199292934831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16103.048   -16103.048   -16254.217   -16254.217    292.44717    292.44717    48786.967    48786.967    1842.4053    1842.4053 
   18000    -16107.97    -16107.97   -16257.631   -16257.631    289.53046    289.53046    48916.436    48916.436   -2250.2759   -2250.2759 
Loop time of 955.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.090 ns/day, 265.350 hours/ns, 1.047 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 954.9      | 954.9      | 954.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076158   | 0.076158   | 0.076158   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24279    | 0.24279    | 0.24279    |   0.0 |  0.03
Other   |            | 0.03805    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5817 ave 5817 max 5817 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:  239868 ave 239868 max 239868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239868
Ave neighs/atom = 59.967
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 = 292.746493561282, Press = -0.2728103971578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16107.97    -16107.97   -16257.631   -16257.631    289.53046    289.53046    48916.436    48916.436   -2250.2759   -2250.2759 
   19000   -16095.595   -16095.595    -16249.96    -16249.96    298.63013    298.63013    48814.271    48814.271    1734.4651    1734.4651 
Loop time of 952.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.091 ns/day, 264.463 hours/ns, 1.050 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 951.73     | 951.73     | 951.73     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056248   | 0.056248   | 0.056248   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26267    | 0.26267    | 0.26267    |   0.0 |  0.03
Other   |            | 0.02108    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5822 ave 5822 max 5822 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:  238392 ave 238392 max 238392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238392
Ave neighs/atom = 59.598
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 = 292.796785573936, Press = 2.45205304893444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16095.595   -16095.595    -16249.96    -16249.96    298.63013    298.63013    48814.271    48814.271    1734.4651    1734.4651 
   20000   -16107.305   -16107.305   -16255.798   -16255.798    287.26943    287.26943    48852.627    48852.627   -337.55444   -337.55444 
Loop time of 897.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.096 ns/day, 249.321 hours/ns, 1.114 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 897.22     | 897.22     | 897.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096203   | 0.096203   | 0.096203   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19349    | 0.19349    | 0.19349    |   0.0 |  0.02
Other   |            | 0.04813    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  239988 ave 239988 max 239988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239988
Ave neighs/atom = 59.997
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 = 292.943668414954, Press = 1.0839442706073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16107.305   -16107.305   -16255.798   -16255.798    287.26943    287.26943    48852.627    48852.627   -337.55444   -337.55444 
   21000   -16102.815   -16102.815   -16254.588   -16254.588    293.61502    293.61502    48824.413    48824.413     742.3687     742.3687 
Loop time of 894.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.097 ns/day, 248.595 hours/ns, 1.117 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 894.56     | 894.56     | 894.56     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076249   | 0.076249   | 0.076249   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26905    | 0.26905    | 0.26905    |   0.0 |  0.03
Other   |            | 0.03809    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5825 ave 5825 max 5825 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:  239328 ave 239328 max 239328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239328
Ave neighs/atom = 59.832
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 = 293.0393861055, Press = 3.36900377419446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16102.815   -16102.815   -16254.588   -16254.588    293.61502    293.61502    48824.413    48824.413     742.3687     742.3687 
   22000   -16104.018   -16104.018   -16253.994   -16253.994    290.13824    290.13824    48924.126    48924.126    -1983.657    -1983.657 
Loop time of 842.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.103 ns/day, 234.050 hours/ns, 1.187 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 842.27     | 842.27     | 842.27     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055952   | 0.055952   | 0.055952   |   0.0 |  0.01
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.23535    | 0.23535    | 0.23535    |   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:    5816 ave 5816 max 5816 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:  239528 ave 239528 max 239528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239528
Ave neighs/atom = 59.882
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 = 293.096677337968, Press = -1.64138010627536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16104.018   -16104.018   -16253.994   -16253.994    290.13824    290.13824    48924.126    48924.126    -1983.657    -1983.657 
   23000   -16112.469   -16112.469   -16258.626   -16258.626    282.75204    282.75204    48767.894    48767.894    1650.6157    1650.6157 
Loop time of 796.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.108 ns/day, 221.290 hours/ns, 1.255 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 796.35     | 796.35     | 796.35     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080483   | 0.080483   | 0.080483   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19334    | 0.19334    | 0.19334    |   0.0 |  0.02
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5814 ave 5814 max 5814 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:  238654 ave 238654 max 238654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238654
Ave neighs/atom = 59.6635
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 = 293.050787030844, Press = 2.35402568431923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16112.469   -16112.469   -16258.626   -16258.626    282.75204    282.75204    48767.894    48767.894    1650.6157    1650.6157 
   24000   -16105.539   -16105.539   -16256.352   -16256.352    291.75741    291.75741    48866.712    48866.712   -746.83159   -746.83159 
Loop time of 793.703 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.109 ns/day, 220.473 hours/ns, 1.260 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 793.41     | 793.41     | 793.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036108   | 0.036108   | 0.036108   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21415    | 0.21415    | 0.21415    |   0.0 |  0.03
Other   |            | 0.038      |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5826 ave 5826 max 5826 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:  239952 ave 239952 max 239952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239952
Ave neighs/atom = 59.988
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 = 292.942051573765, Press = 0.57616529322432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16105.539   -16105.539   -16256.352   -16256.352    291.75741    291.75741    48866.712    48866.712   -746.83159   -746.83159 
   25000   -16100.242   -16100.242   -16253.378   -16253.378    296.25227    296.25227    48841.258    48841.258    405.44087    405.44087 
Loop time of 792.288 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.109 ns/day, 220.080 hours/ns, 1.262 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 792        | 792        | 792        |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076524   | 0.076524   | 0.076524   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19403    | 0.19403    | 0.19403    |   0.0 |  0.02
Other   |            | 0.01821    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5833 ave 5833 max 5833 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:  238942 ave 238942 max 238942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238942
Ave neighs/atom = 59.7355
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 = 293.027265986174, Press = 0.701570818406263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16100.242   -16100.242   -16253.378   -16253.378    296.25227    296.25227    48841.258    48841.258    405.44087    405.44087 
   26000   -16103.236   -16103.236   -16254.086   -16254.086    291.82994    291.82994    48864.354    48864.354   -292.87108   -292.87108 
Loop time of 780.042 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.111 ns/day, 216.678 hours/ns, 1.282 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 779.71     | 779.71     | 779.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056555   | 0.056555   | 0.056555   |   0.0 |  0.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25395    | 0.25395    | 0.25395    |   0.0 |  0.03
Other   |            | 0.01832    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  239774 ave 239774 max 239774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239774
Ave neighs/atom = 59.9435
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 = 293.025172984889, Press = 2.59779549294436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16103.236   -16103.236   -16254.086   -16254.086    291.82994    291.82994    48864.354    48864.354   -292.87108   -292.87108 
   27000   -16106.611   -16106.611   -16255.282   -16255.282    287.61517    287.61517    48865.778    48865.778   -541.79751   -541.79751 
Loop time of 735.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 204.178 hours/ns, 1.360 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 734.79     | 734.79     | 734.79     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056216   | 0.056216   | 0.056216   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17372    | 0.17372    | 0.17372    |   0.0 |  0.02
Other   |            | 0.01793    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5827 ave 5827 max 5827 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:  239264 ave 239264 max 239264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239264
Ave neighs/atom = 59.816
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 = 293.093961886259, Press = -2.07930610119228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16106.611   -16106.611   -16255.282   -16255.282    287.61517    287.61517    48865.778    48865.778   -541.79751   -541.79751 
   28000    -16104.26    -16104.26   -16254.361   -16254.361    290.37898    290.37898    48804.059    48804.059    1312.2032    1312.2032 
Loop time of 742.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.116 ns/day, 206.344 hours/ns, 1.346 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 742.57     | 742.57     | 742.57     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056677   | 0.056677   | 0.056677   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1942     | 0.1942     | 0.1942     |   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:    5821 ave 5821 max 5821 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:  239308 ave 239308 max 239308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239308
Ave neighs/atom = 59.827
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 = 293.164822105845, Press = 3.68972334011337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -16104.26    -16104.26   -16254.361   -16254.361    290.37898    290.37898    48804.059    48804.059    1312.2032    1312.2032 
   29000    -16102.95    -16102.95    -16255.37    -16255.37    294.86668    294.86668    48864.967    48864.967   -437.91824   -437.91824 
Loop time of 731.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.213 hours/ns, 1.367 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 731.26     | 731.26     | 731.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036398   | 0.036398   | 0.036398   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21368    | 0.21368    | 0.21368    |   0.0 |  0.03
Other   |            | 0.0581     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5820 ave 5820 max 5820 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:  239968 ave 239968 max 239968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239968
Ave neighs/atom = 59.992
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 = 293.190136554983, Press = 0.576565760364099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -16102.95    -16102.95    -16255.37    -16255.37    294.86668    294.86668    48864.967    48864.967   -437.91824   -437.91824 
   30000    -16105.51    -16105.51   -16257.961   -16257.961    294.92599    294.92599    48820.861    48820.861    500.01192    500.01192 
Loop time of 710.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 197.459 hours/ns, 1.407 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 710.5      | 710.5      | 710.5      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076245   | 0.076245   | 0.076245   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25909    | 0.25909    | 0.25909    |   0.0 |  0.04
Other   |            | 0.01804    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5834 ave 5834 max 5834 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:  239076 ave 239076 max 239076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239076
Ave neighs/atom = 59.769
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 = 293.201874688019, Press = 1.59014834923888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -16105.51    -16105.51   -16257.961   -16257.961    294.92599    294.92599    48820.861    48820.861    500.01192    500.01192 
   31000   -16104.244   -16104.244   -16255.758   -16255.758    293.11545    293.11545    48914.355    48914.355   -1875.6422   -1875.6422 
Loop time of 690.565 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.824 hours/ns, 1.448 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 690.31     | 690.31     | 690.31     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036604   | 0.036604   | 0.036604   |   0.0 |  0.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1838     | 0.1838     | 0.1838     |   0.0 |  0.03
Other   |            | 0.03792    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  239524 ave 239524 max 239524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 239524
Ave neighs/atom = 59.881
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 = 293.208363223362, Press = -0.806030591345992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16104.244   -16104.244   -16255.758   -16255.758    293.11545    293.11545    48914.355    48914.355   -1875.6422   -1875.6422 
   32000   -16108.654   -16108.654   -16260.698   -16260.698    294.13818    294.13818    48771.399    48771.399    1458.6438    1458.6438 
Loop time of 684.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.126 ns/day, 190.211 hours/ns, 1.460 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 684.5      | 684.5      | 684.5      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056229   | 0.056229   | 0.056229   |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.18318    | 0.18318    | 0.18318    |   0.0 |  0.03
Other   |            | 0.01799    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5829 ave 5829 max 5829 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:  238792 ave 238792 max 238792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 238792
Ave neighs/atom = 59.698
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 = 293.123892285474, Press = 2.23430337440303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16108.654   -16108.654   -16260.698   -16260.698    294.13818    294.13818    48771.399    48771.399    1458.6438    1458.6438 
   33000   -16103.317   -16103.317   -16255.031   -16255.031    293.50163    293.50163    48897.451    48897.451   -1306.9137   -1306.9137 
Loop time of 688.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.371 hours/ns, 1.452 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 688.63     | 688.63     | 688.63     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056189   | 0.056189   | 0.056189   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23386    | 0.23386    | 0.23386    |   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:    5831 ave 5831 max 5831 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:  240162 ave 240162 max 240162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 240162
Ave neighs/atom = 60.0405
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
48845.4781671686

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0