# 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 3.614939033985138*${_u_distance}
variable latticeconst_converted equal 3.614939033985138*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61493903398514
Lattice spacing in x,y,z = 3.61494 3.61494 3.61494
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1494 36.1494 36.1494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0201859 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 EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_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 47239.2432625104    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47239.2432625104/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47239.2432625104/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47239.2432625104/(1*1*${_u_distance})
variable      V0_metal equal 47239.2432625104/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47239.2432625104*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47239.2432625104 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.121   -14029.121   -14159.977   -14159.977       253.15       253.15    47239.243    47239.243    2958.7201    2958.7201 
    1000   -13881.575   -13881.575   -14015.868   -14015.868    259.79794    259.79794     48483.14     48483.14   -3623.6767   -3623.6767 
Loop time of 34.3366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.516 ns/day, 9.538 hours/ns, 29.123 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.819     | 33.819     | 33.819     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15223    | 0.15223    | 0.15223    |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30366    | 0.30366    | 0.30366    |   0.0 |  0.88
Other   |            | 0.06145    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13881.575   -13881.575   -14015.868   -14015.868    259.79794    259.79794     48483.14     48483.14   -3623.6767   -3623.6767 
    2000   -13895.811   -13895.811   -14024.311   -14024.311    248.59197    248.59197    48247.913    48247.913    1030.7253    1030.7253 
Loop time of 33.505 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.307 hours/ns, 29.846 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.874     | 32.874     | 32.874     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1931     | 0.1931     | 0.1931     |   0.0 |  0.58
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.41626    | 0.41626    | 0.41626    |   0.0 |  1.24
Other   |            | 0.02164    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  805568 ave 805568 max 805568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805568
Ave neighs/atom = 201.392
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13895.811   -13895.811   -14024.311   -14024.311    248.59197    248.59197    48247.913    48247.913    1030.7253    1030.7253 
    3000   -13887.895   -13887.895   -14018.048   -14018.048    251.79022    251.79022    48353.961    48353.961   -781.73206   -781.73206 
Loop time of 32.5542 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.654 ns/day, 9.043 hours/ns, 30.718 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.017     | 32.017     | 32.017     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11273    | 0.11273    | 0.11273    |   0.0 |  0.35
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.38307    | 0.38307    | 0.38307    |   0.0 |  1.18
Other   |            | 0.04125    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807678 ave 807678 max 807678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807678
Ave neighs/atom = 201.919
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13887.895   -13887.895   -14018.048   -14018.048    251.79022    251.79022    48353.961    48353.961   -781.73206   -781.73206 
    4000   -13892.169   -13892.169   -14023.699   -14023.699    254.45347    254.45347    48333.867    48333.867   -1150.3165   -1150.3165 
Loop time of 32.3029 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.973 hours/ns, 30.957 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.866     | 31.866     | 31.866     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09266    | 0.09266    | 0.09266    |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28287    | 0.28287    | 0.28287    |   0.0 |  0.88
Other   |            | 0.06124    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806658 ave 806658 max 806658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806658
Ave neighs/atom = 201.665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13892.169   -13892.169   -14023.699   -14023.699    254.45347    254.45347    48333.867    48333.867   -1150.3165   -1150.3165 
    5000   -13888.525   -13888.525   -14021.247   -14021.247    256.76008    256.76008    48313.121    48313.121   -9.2655034   -9.2655034 
Loop time of 31.9326 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.706 ns/day, 8.870 hours/ns, 31.316 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.456     | 31.456     | 31.456     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092368   | 0.092368   | 0.092368   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36341    | 0.36341    | 0.36341    |   0.0 |  1.14
Other   |            | 0.021      |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806532 ave 806532 max 806532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806532
Ave neighs/atom = 201.633
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 = 255.301543787771, Press = 138.545388446333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13888.525   -13888.525   -14021.247   -14021.247    256.76008    256.76008    48313.121    48313.121   -9.2655034   -9.2655034 
    6000   -13892.403   -13892.403   -14023.733   -14023.733    254.06637    254.06637    48303.901    48303.901   -144.47025   -144.47025 
Loop time of 31.9749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.882 hours/ns, 31.275 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    | 31.474     | 31.474     | 31.474     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15252    | 0.15252    | 0.15252    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30705    | 0.30705    | 0.30705    |   0.0 |  0.96
Other   |            | 0.04118    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806888 ave 806888 max 806888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806888
Ave neighs/atom = 201.722
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.969407744951, Press = 12.2101459098244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13892.403   -13892.403   -14023.733   -14023.733    254.06637    254.06637    48303.901    48303.901   -144.47025   -144.47025 
    7000   -13888.845   -13888.845   -14021.548   -14021.548    256.72355    256.72355    48322.573    48322.573   -175.04332   -175.04332 
Loop time of 31.9833 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.701 ns/day, 8.884 hours/ns, 31.266 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    | 31.522     | 31.522     | 31.522     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11272    | 0.11272    | 0.11272    |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32759    | 0.32759    | 0.32759    |   0.0 |  1.02
Other   |            | 0.02123    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806874 ave 806874 max 806874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806874
Ave neighs/atom = 201.719
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 = 253.326751218808, Press = -0.830387357957755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13888.845   -13888.845   -14021.548   -14021.548    256.72355    256.72355    48322.573    48322.573   -175.04332   -175.04332 
    8000   -13891.272   -13891.272   -14022.367   -14022.367    253.61176    253.61176    48273.002    48273.002    874.89278    874.89278 
Loop time of 32.2758 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.677 ns/day, 8.966 hours/ns, 30.983 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    | 31.723     | 31.723     | 31.723     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052708   | 0.052708   | 0.052708   |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45813    | 0.45813    | 0.45813    |   0.0 |  1.42
Other   |            | 0.0415     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807158 ave 807158 max 807158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807158
Ave neighs/atom = 201.79
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 = 253.068902244054, Press = -13.6379095434146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13891.272   -13891.272   -14022.367   -14022.367    253.61176    253.61176    48273.002    48273.002    874.89278    874.89278 
    9000   -13890.838   -13890.838   -14021.472   -14021.472    252.71867    252.71867    48294.412    48294.412    386.19773    386.19773 
Loop time of 31.9403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.872 hours/ns, 31.308 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    | 31.529     | 31.529     | 31.529     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10297    | 0.10297    | 0.10297    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28723    | 0.28723    | 0.28723    |   0.0 |  0.90
Other   |            | 0.02124    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807472 ave 807472 max 807472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807472
Ave neighs/atom = 201.868
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 = 253.202630397472, Press = -8.14653183504945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13890.838   -13890.838   -14021.472   -14021.472    252.71867    252.71867    48294.412    48294.412    386.19773    386.19773 
   10000   -13891.182   -13891.182   -14019.324   -14019.324    247.89919    247.89919    48365.024    48365.024   -1227.2101   -1227.2101 
Loop time of 30.4051 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.842 ns/day, 8.446 hours/ns, 32.889 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.99      | 29.99      | 29.99      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10315    | 0.10315    | 0.10315    |   0.0 |  0.34
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.27927    | 0.27927    | 0.27927    |   0.0 |  0.92
Other   |            | 0.03268    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807272 ave 807272 max 807272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807272
Ave neighs/atom = 201.818
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 = 253.408688531055, Press = -1.71625909625821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13891.182   -13891.182   -14019.324   -14019.324    247.89919    247.89919    48365.024    48365.024   -1227.2101   -1227.2101 
   11000   -13890.959   -13890.959   -14021.677   -14021.677    252.88345    252.88345    48313.347    48313.347    29.989464    29.989464 
Loop time of 40.0746 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.156 ns/day, 11.132 hours/ns, 24.953 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.417     | 39.417     | 39.417     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20348    | 0.20348    | 0.20348    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41276    | 0.41276    | 0.41276    |   0.0 |  1.03
Other   |            | 0.04167    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806450 ave 806450 max 806450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806450
Ave neighs/atom = 201.613
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 = 253.437301476248, Press = 1.48217343494883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13890.959   -13890.959   -14021.677   -14021.677    252.88345    252.88345    48313.347    48313.347    29.989464    29.989464 
   12000   -13889.052   -13889.052   -14020.461   -14020.461    254.21851    254.21851    48362.712    48362.712   -1229.1265   -1229.1265 
Loop time of 45.0596 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.517 hours/ns, 22.193 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.432     | 44.432     | 44.432     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17006    | 0.17006    | 0.17006    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41652    | 0.41652    | 0.41652    |   0.0 |  0.92
Other   |            | 0.04132    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806962 ave 806962 max 806962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806962
Ave neighs/atom = 201.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.267233514722, Press = 3.0725533217395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13889.052   -13889.052   -14020.461   -14020.461    254.21851    254.21851    48362.712    48362.712   -1229.1265   -1229.1265 
   13000   -13894.866   -13894.866   -14024.466   -14024.466    250.71981    250.71981    48233.912    48233.912    1385.3725    1385.3725 
Loop time of 45.2019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.556 hours/ns, 22.123 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.628     | 44.628     | 44.628     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078061   | 0.078061   | 0.078061   |   0.0 |  0.17
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.43444    | 0.43444    | 0.43444    |   0.0 |  0.96
Other   |            | 0.06152    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806486 ave 806486 max 806486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806486
Ave neighs/atom = 201.621
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 = 253.096629772151, Press = 3.83475850252183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13894.866   -13894.866   -14024.466   -14024.466    250.71981    250.71981    48233.912    48233.912    1385.3725    1385.3725 
   14000   -13889.502   -13889.502   -14020.867   -14020.867    254.13458    254.13458    48357.561    48357.561   -1166.0878   -1166.0878 
Loop time of 42.5069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.033 ns/day, 11.807 hours/ns, 23.526 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.756     | 41.756     | 41.756     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19383    | 0.19383    | 0.19383    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51052    | 0.51052    | 0.51052    |   0.0 |  1.20
Other   |            | 0.04631    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807774 ave 807774 max 807774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807774
Ave neighs/atom = 201.944
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.064169330714, Press = 3.22309333740441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13889.502   -13889.502   -14020.867   -14020.867    254.13458    254.13458    48357.561    48357.561   -1166.0878   -1166.0878 
   15000   -13890.224   -13890.224   -14023.652   -14023.652    258.12454    258.12454    48259.739    48259.739    794.05012    794.05012 
Loop time of 41.9063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.641 hours/ns, 23.863 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.277     | 41.277     | 41.277     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1842     | 0.1842     | 0.1842     |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40414    | 0.40414    | 0.40414    |   0.0 |  0.96
Other   |            | 0.04128    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806692 ave 806692 max 806692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806692
Ave neighs/atom = 201.673
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 = 253.287278851756, Press = 1.58578592434545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13890.224   -13890.224   -14023.652   -14023.652    258.12454    258.12454    48259.739    48259.739    794.05012    794.05012 
   16000   -13886.338   -13886.338   -14018.635   -14018.635    255.93841    255.93841    48313.471    48313.471    442.57534    442.57534 
Loop time of 38.8535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.224 ns/day, 10.793 hours/ns, 25.738 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.275     | 38.275     | 38.275     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36402    | 0.36402    | 0.36402    |   0.0 |  0.94
Other   |            | 0.1013     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807222 ave 807222 max 807222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807222
Ave neighs/atom = 201.805
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 = 253.336065142749, Press = 0.715158286494426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13886.338   -13886.338   -14018.635   -14018.635    255.93841    255.93841    48313.471    48313.471    442.57534    442.57534 
   17000   -13891.118   -13891.118   -14023.355   -14023.355    255.82053    255.82053    48264.464    48264.464    1063.3148    1063.3148 
Loop time of 40.3422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.142 ns/day, 11.206 hours/ns, 24.788 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.677     | 39.677     | 39.677     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16483    | 0.16483    | 0.16483    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39836    | 0.39836    | 0.39836    |   0.0 |  0.99
Other   |            | 0.1023     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807124 ave 807124 max 807124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807124
Ave neighs/atom = 201.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.462661962112, Press = 1.00439471909601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13891.118   -13891.118   -14023.355   -14023.355    255.82053    255.82053    48264.464    48264.464    1063.3148    1063.3148 
   18000   -13888.311   -13888.311   -14018.278   -14018.278    251.43009    251.43009     48301.82     48301.82    911.18312    911.18312 
Loop time of 38.2115 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.261 ns/day, 10.614 hours/ns, 26.170 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.607     | 37.607     | 37.607     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17476    | 0.17476    | 0.17476    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36765    | 0.36765    | 0.36765    |   0.0 |  0.96
Other   |            | 0.06188    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807528 ave 807528 max 807528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807528
Ave neighs/atom = 201.882
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 = 253.460366785292, Press = -0.93422271177194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13888.311   -13888.311   -14018.278   -14018.278    251.43009    251.43009     48301.82     48301.82    911.18312    911.18312 
   19000   -13890.858   -13890.858   -14022.044   -14022.044    253.78946    253.78946    48261.621    48261.621    1221.3361    1221.3361 
Loop time of 31.8696 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.853 hours/ns, 31.378 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.41      | 31.41      | 31.41      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12331    | 0.12331    | 0.12331    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29492    | 0.29492    | 0.29492    |   0.0 |  0.93
Other   |            | 0.04134    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807364 ave 807364 max 807364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807364
Ave neighs/atom = 201.841
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 = 253.45129638279, Press = 2.51858941656225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13890.858   -13890.858   -14022.044   -14022.044    253.78946    253.78946    48261.621    48261.621    1221.3361    1221.3361 
   20000   -13889.539   -13889.539   -14020.078   -14020.078    252.53716    252.53716    48280.486    48280.486    1115.3351    1115.3351 
Loop time of 32.4068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.666 ns/day, 9.002 hours/ns, 30.858 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    | 31.955     | 31.955     | 31.955     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11312    | 0.11312    | 0.11312    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31692    | 0.31692    | 0.31692    |   0.0 |  0.98
Other   |            | 0.02144    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807484 ave 807484 max 807484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807484
Ave neighs/atom = 201.871
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 = 253.495463122928, Press = 2.7698667036427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13889.539   -13889.539   -14020.078   -14020.078    252.53716    252.53716    48280.486    48280.486    1115.3351    1115.3351 
   21000   -13889.843   -13889.843   -14021.528   -14021.528    254.75279    254.75279    48270.158    48270.158    891.42451    891.42451 
Loop time of 32.1078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.691 ns/day, 8.919 hours/ns, 31.145 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    | 31.597     | 31.597     | 31.597     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072896   | 0.072896   | 0.072896   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35629    | 0.35629    | 0.35629    |   0.0 |  1.11
Other   |            | 0.08137    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807702 ave 807702 max 807702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807702
Ave neighs/atom = 201.925
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 = 253.423998897147, Press = -1.02302391751655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13889.843   -13889.843   -14021.528   -14021.528    254.75279    254.75279    48270.158    48270.158    891.42451    891.42451 
   22000    -13892.79    -13892.79   -14022.923   -14022.923    251.75265    251.75265    48318.881    48318.881   -604.09713   -604.09713 
Loop time of 30.0436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.876 ns/day, 8.345 hours/ns, 33.285 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.589     | 29.589     | 29.589     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092906   | 0.092906   | 0.092906   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30656    | 0.30656    | 0.30656    |   0.0 |  1.02
Other   |            | 0.05489    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807356 ave 807356 max 807356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807356
Ave neighs/atom = 201.839
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 = 253.328494881663, Press = -1.06197231174685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13892.79    -13892.79   -14022.923   -14022.923    251.75265    251.75265    48318.881    48318.881   -604.09713   -604.09713 
   23000    -13889.91    -13889.91    -14023.33    -14023.33    258.11112    258.11112    48254.025    48254.025    1129.1182    1129.1182 
Loop time of 28.6774 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.013 ns/day, 7.966 hours/ns, 34.871 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.296     | 28.296     | 28.296     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053264   | 0.053264   | 0.053264   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26646    | 0.26646    | 0.26646    |   0.0 |  0.93
Other   |            | 0.06157    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806676 ave 806676 max 806676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806676
Ave neighs/atom = 201.669
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 = 253.294100033714, Press = -1.30913094001556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13889.91    -13889.91    -14023.33    -14023.33    258.11112    258.11112    48254.025    48254.025    1129.1182    1129.1182 
   24000   -13883.915   -13883.915   -14017.824   -14017.824    259.05706    259.05706    48390.101    48390.101   -1615.7171   -1615.7171 
Loop time of 25.5664 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.379 ns/day, 7.102 hours/ns, 39.114 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.125     | 25.125     | 25.125     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073312   | 0.073312   | 0.073312   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32639    | 0.32639    | 0.32639    |   0.0 |  1.28
Other   |            | 0.04197    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807336 ave 807336 max 807336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807336
Ave neighs/atom = 201.834
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 = 253.291148333214, Press = -0.942601234770899
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13883.915   -13883.915   -14017.824   -14017.824    259.05706    259.05706    48390.101    48390.101   -1615.7171   -1615.7171 
   25000   -13892.545   -13892.545   -14024.491   -14024.491     255.2581     255.2581    48326.241    48326.241   -993.80353   -993.80353 
Loop time of 26.2571 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.291 ns/day, 7.294 hours/ns, 38.085 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.797     | 25.797     | 25.797     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09293    | 0.09293    | 0.09293    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32514    | 0.32514    | 0.32514    |   0.0 |  1.24
Other   |            | 0.04156    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806364 ave 806364 max 806364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806364
Ave neighs/atom = 201.591
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 = 253.299759983157, Press = 1.04111977384516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13892.545   -13892.545   -14024.491   -14024.491     255.2581     255.2581    48326.241    48326.241   -993.80353   -993.80353 
   26000   -13892.195   -13892.195   -14021.278   -14021.278    249.72003    249.72003    48321.955    48321.955   -283.74655   -283.74655 
Loop time of 31.6386 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.731 ns/day, 8.789 hours/ns, 31.607 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.224     | 31.224     | 31.224     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092155   | 0.092155   | 0.092155   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28162    | 0.28162    | 0.28162    |   0.0 |  0.89
Other   |            | 0.04119    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806794 ave 806794 max 806794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806794
Ave neighs/atom = 201.698
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 = 253.294394003596, Press = 0.956995203862264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13892.195   -13892.195   -14021.278   -14021.278    249.72003    249.72003    48321.955    48321.955   -283.74655   -283.74655 
   27000   -13889.485   -13889.485   -14020.359   -14020.359    253.18357    253.18357    48304.165    48304.165    129.74774    129.74774 
Loop time of 31.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.849 hours/ns, 31.391 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    | 31.409     | 31.409     | 31.409     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072492   | 0.072492   | 0.072492   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31302    | 0.31302    | 0.31302    |   0.0 |  0.98
Other   |            | 0.06116    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806844 ave 806844 max 806844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806844
Ave neighs/atom = 201.711
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 = 253.256229510682, Press = 0.532446930279031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13889.485   -13889.485   -14020.359   -14020.359    253.18357    253.18357    48304.165    48304.165    129.74774    129.74774 
   28000    -13888.77    -13888.77   -14019.145   -14019.145    252.21903    252.21903    48372.431    48372.431   -1334.6862   -1334.6862 
Loop time of 31.8498 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.713 ns/day, 8.847 hours/ns, 31.397 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    | 31.431     | 31.431     | 31.431     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091837   | 0.091837   | 0.091837   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30604    | 0.30604    | 0.30604    |   0.0 |  0.96
Other   |            | 0.02104    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  807146 ave 807146 max 807146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807146
Ave neighs/atom = 201.786
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 = 253.299367778259, Press = -0.310591503121782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13888.77    -13888.77   -14019.145   -14019.145    252.21903    252.21903    48372.431    48372.431   -1334.6862   -1334.6862 
   29000   -13888.981   -13888.981   -14021.256   -14021.256    255.89557    255.89557    48333.278    48333.278    -589.2707    -589.2707 
Loop time of 31.8553 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.849 hours/ns, 31.392 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    | 31.379     | 31.379     | 31.379     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10229    | 0.10229    | 0.10229    |   0.0 |  0.32
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33229    | 0.33229    | 0.33229    |   0.0 |  1.04
Other   |            | 0.04117    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806626 ave 806626 max 806626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806626
Ave neighs/atom = 201.656
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 = 253.341804129167, Press = -0.772398083934177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13888.981   -13888.981   -14021.256   -14021.256    255.89557    255.89557    48333.278    48333.278    -589.2707    -589.2707 
   30000   -13889.832   -13889.832   -14021.031   -14021.031    253.81396    253.81396    48349.984    48349.984   -961.19828   -961.19828 
Loop time of 31.8182 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.838 hours/ns, 31.429 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    | 31.432     | 31.432     | 31.432     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072244   | 0.072244   | 0.072244   |   0.0 |  0.23
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.25244    | 0.25244    | 0.25244    |   0.0 |  0.79
Other   |            | 0.06098    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806868 ave 806868 max 806868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806868
Ave neighs/atom = 201.717
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 = 253.333970786874, Press = -0.304374287433537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13889.832   -13889.832   -14021.031   -14021.031    253.81396    253.81396    48349.984    48349.984   -961.19828   -961.19828 
   31000     -13893.4     -13893.4   -14022.226   -14022.226      249.223      249.223     48316.12     48316.12    -376.7913    -376.7913 
Loop time of 28.5661 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.025 ns/day, 7.935 hours/ns, 35.007 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.21      | 28.21      | 28.21      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092157   | 0.092157   | 0.092157   |   0.0 |  0.32
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.24269    | 0.24269    | 0.24269    |   0.0 |  0.85
Other   |            | 0.02129    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  806748 ave 806748 max 806748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806748
Ave neighs/atom = 201.687
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
48310.8146968327

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0