# 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 3.6149601638317113*${_u_distance}
variable latticeconst_converted equal 3.6149601638317113*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61496016383171
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049305 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_2001NISTretabulation_CuTa__MO_950828638160_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 47240.071628179    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.071628179*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.071628179 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -13998.109   -13998.109    -14159.98    -14159.98       313.15       313.15    47240.072    47240.072    3659.9726    3659.9726 
    1000   -13812.891   -13812.891   -13980.567   -13980.567    324.38048    324.38048    48674.709    48674.709   -1655.6427   -1655.6427 
Loop time of 24.8206 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.481 ns/day, 6.895 hours/ns, 40.289 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    | 24.365     | 24.365     | 24.365     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093173   | 0.093173   | 0.093173   |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28132    | 0.28132    | 0.28132    |   0.0 |  1.13
Other   |            | 0.08117    |            |       |  0.33

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   -13812.891   -13812.891   -13980.567   -13980.567    324.38048    324.38048    48674.709    48674.709   -1655.6427   -1655.6427 
    2000   -13832.522   -13832.522   -13990.292   -13990.292    305.21608    305.21608    48562.338    48562.338   -825.62621   -825.62621 
Loop time of 22.7614 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.796 ns/day, 6.323 hours/ns, 43.934 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.428     | 22.428     | 22.428     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072872   | 0.072872   | 0.072872   |   0.0 |  0.32
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19918    | 0.19918    | 0.19918    |   0.0 |  0.88
Other   |            | 0.06096    |            |       |  0.27

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:  804602 ave 804602 max 804602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804602
Ave neighs/atom = 201.15
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   -13832.522   -13832.522   -13990.292   -13990.292    305.21608    305.21608    48562.338    48562.338   -825.62621   -825.62621 
    3000   -13820.846   -13820.846   -13985.259   -13985.259    318.06659    318.06659    48569.622    48569.622    228.22703    228.22703 
Loop time of 23.4743 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.681 ns/day, 6.521 hours/ns, 42.600 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.155     | 23.155     | 23.155     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073259   | 0.073259   | 0.073259   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22411    | 0.22411    | 0.22411    |   0.0 |  0.95
Other   |            | 0.02148    |            |       |  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:  805716 ave 805716 max 805716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805716
Ave neighs/atom = 201.429
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   -13820.846   -13820.846   -13985.259   -13985.259    318.06659    318.06659    48569.622    48569.622    228.22703    228.22703 
    4000   -13828.026   -13828.026    -13986.87    -13986.87    307.29454    307.29454    48565.855    48565.855   -52.489386   -52.489386 
Loop time of 21.3642 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.044 ns/day, 5.934 hours/ns, 46.807 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.007     | 21.007     | 21.007     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053846   | 0.053846   | 0.053846   |   0.0 |  0.25
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.26162    | 0.26162    | 0.26162    |   0.0 |  1.22
Other   |            | 0.04123    |            |       |  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:  805700 ave 805700 max 805700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805700
Ave neighs/atom = 201.425
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   -13828.026   -13828.026    -13986.87    -13986.87    307.29454    307.29454    48565.855    48565.855   -52.489386   -52.489386 
    5000   -13824.136   -13824.136   -13986.445   -13986.445    313.99646    313.99646     48552.16     48552.16    416.75221    416.75221 
Loop time of 32.8438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.631 ns/day, 9.123 hours/ns, 30.447 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.331     | 32.331     | 32.331     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14325    | 0.14325    | 0.14325    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32791    | 0.32791    | 0.32791    |   0.0 |  1.00
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:  805742 ave 805742 max 805742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805742
Ave neighs/atom = 201.435
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 = 315.680484348254, Press = -329.748247179852
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   -13824.136   -13824.136   -13986.445   -13986.445    313.99646    313.99646     48552.16     48552.16    416.75221    416.75221 
    6000   -13825.275   -13825.275   -13990.102   -13990.102    318.86861    318.86861    48594.605    48594.605   -1517.2593   -1517.2593 
Loop time of 32.8977 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.138 hours/ns, 30.397 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.421     | 32.421     | 32.421     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055657   | 0.055657   | 0.055657   |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37979    | 0.37979    | 0.37979    |   0.0 |  1.15
Other   |            | 0.04166    |            |       |  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:  806022 ave 806022 max 806022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806022
Ave neighs/atom = 201.506
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 = 312.781306233254, Press = -55.1392891800185
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   -13825.275   -13825.275   -13990.102   -13990.102    318.86861    318.86861    48594.605    48594.605   -1517.2593   -1517.2593 
    7000    -13823.19    -13823.19   -13985.561   -13985.561    314.11644    314.11644    48532.055    48532.055    1145.1248    1145.1248 
Loop time of 35.5518 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.876 hours/ns, 28.128 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.995     | 34.995     | 34.995     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39107    | 0.39107    | 0.39107    |   0.0 |  1.10
Other   |            | 0.06157    |            |       |  0.17

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:  805558 ave 805558 max 805558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805558
Ave neighs/atom = 201.389
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 = 313.248559659806, Press = -13.7990898853863
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    -13823.19    -13823.19   -13985.561   -13985.561    314.11644    314.11644    48532.055    48532.055    1145.1248    1145.1248 
    8000   -13825.695   -13825.695    -13982.77    -13982.77    303.87215    303.87215    48617.513    48617.513   -742.67739   -742.67739 
Loop time of 35.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.822 hours/ns, 28.282 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.796     | 34.796     | 34.796     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092696   | 0.092696   | 0.092696   |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42761    | 0.42761    | 0.42761    |   0.0 |  1.21
Other   |            | 0.04126    |            |       |  0.12

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:  806268 ave 806268 max 806268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806268
Ave neighs/atom = 201.567
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 = 313.037239817514, Press = 6.82781964536549
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   -13825.695   -13825.695    -13982.77    -13982.77    303.87215    303.87215    48617.513    48617.513   -742.67739   -742.67739 
    9000     -13825.3     -13825.3    -13989.65    -13989.65    317.94638    317.94638    48561.207    48561.207   -526.57413   -526.57413 
Loop time of 32.2244 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.681 ns/day, 8.951 hours/ns, 31.032 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    | 31.808     | 31.808     | 31.808     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072877   | 0.072877   | 0.072877   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30232    | 0.30232    | 0.30232    |   0.0 |  0.94
Other   |            | 0.04137    |            |       |  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:  804964 ave 804964 max 804964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804964
Ave neighs/atom = 201.241
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 = 313.276455388979, Press = -5.45622072593285
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     -13825.3     -13825.3    -13989.65    -13989.65    317.94638    317.94638    48561.207    48561.207   -526.57413   -526.57413 
   10000   -13825.597   -13825.597   -13988.769   -13988.769    315.66746    315.66746    48529.359    48529.359    659.98172    659.98172 
Loop time of 32.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.696 ns/day, 8.901 hours/ns, 31.207 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    | 31.593     | 31.593     | 31.593     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11272    | 0.11272    | 0.11272    |   0.0 |  0.35
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.31702    | 0.31702    | 0.31702    |   0.0 |  0.99
Other   |            | 0.02108    |            |       |  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:  805892 ave 805892 max 805892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805892
Ave neighs/atom = 201.473
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 = 313.159070445385, Press = -7.42253324353894
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   -13825.597   -13825.597   -13988.769   -13988.769    315.66746    315.66746    48529.359    48529.359    659.98172    659.98172 
   11000   -13826.315   -13826.315   -13984.477   -13984.477    305.97369    305.97369    48593.174    48593.174    -700.0564    -700.0564 
Loop time of 32.1071 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.691 ns/day, 8.919 hours/ns, 31.146 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    | 31.748     | 31.748     | 31.748     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054073   | 0.054073   | 0.054073   |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28402    | 0.28402    | 0.28402    |   0.0 |  0.88
Other   |            | 0.02121    |            |       |  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:  806136 ave 806136 max 806136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806136
Ave neighs/atom = 201.534
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 = 312.851479408859, Press = 0.425009874394912
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   -13826.315   -13826.315   -13984.477   -13984.477    305.97369    305.97369    48593.174    48593.174    -700.0564    -700.0564 
   12000   -13828.803   -13828.803   -13988.002   -13988.002    307.98194    307.98194     48593.65     48593.65   -1300.6486   -1300.6486 
Loop time of 32.1945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.684 ns/day, 8.943 hours/ns, 31.061 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    | 31.844     | 31.844     | 31.844     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072497   | 0.072497   | 0.072497   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25642    | 0.25642    | 0.25642    |   0.0 |  0.80
Other   |            | 0.02132    |            |       |  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:  805616 ave 805616 max 805616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805616
Ave neighs/atom = 201.404
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 = 312.91552176306, Press = -11.8422981737319
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   -13828.803   -13828.803   -13988.002   -13988.002    307.98194    307.98194     48593.65     48593.65   -1300.6486   -1300.6486 
   13000   -13821.879   -13821.879   -13984.797   -13984.797    315.17583    315.17583    48551.902    48551.902    447.03962    447.03962 
Loop time of 31.9993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.700 ns/day, 8.889 hours/ns, 31.251 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    | 31.497     | 31.497     | 31.497     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17288    | 0.17288    | 0.17288    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2865     | 0.2865     | 0.2865     |   0.0 |  0.90
Other   |            | 0.04323    |            |       |  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:  805354 ave 805354 max 805354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805354
Ave neighs/atom = 201.339
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 = 312.810546540744, Press = -9.1739402539038
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   -13821.879   -13821.879   -13984.797   -13984.797    315.17583    315.17583    48551.902    48551.902    447.03962    447.03962 
   14000   -13828.379   -13828.379   -13988.074   -13988.074    308.94073    308.94073    48493.824    48493.824    1621.1318    1621.1318 
Loop time of 33.5213 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.577 ns/day, 9.311 hours/ns, 29.832 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.1       | 33.1       | 33.1       |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092547   | 0.092547   | 0.092547   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2872     | 0.2872     | 0.2872     |   0.0 |  0.86
Other   |            | 0.04115    |            |       |  0.12

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:  805882 ave 805882 max 805882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805882
Ave neighs/atom = 201.47
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 = 312.913549774108, Press = -4.74451234386352
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   -13828.379   -13828.379   -13988.074   -13988.074    308.94073    308.94073    48493.824    48493.824    1621.1318    1621.1318 
   15000   -13822.138   -13822.138   -13982.965   -13982.965    311.12965    311.12965    48556.029    48556.029     706.0456     706.0456 
Loop time of 39.0097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.215 ns/day, 10.836 hours/ns, 25.635 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.324     | 38.324     | 38.324     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13328    | 0.13328    | 0.13328    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5111     | 0.5111     | 0.5111     |   0.0 |  1.31
Other   |            | 0.04155    |            |       |  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:  806678 ave 806678 max 806678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806678
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 = 313.005303239798, Press = -0.973306973013032
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   -13822.138   -13822.138   -13982.965   -13982.965    311.12965    311.12965    48556.029    48556.029     706.0456     706.0456 
   16000   -13825.565   -13825.565   -13985.582   -13985.582    309.56399    309.56399    48571.671    48571.671   -172.93233   -172.93233 
Loop time of 45.8707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.884 ns/day, 12.742 hours/ns, 21.800 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.15      | 45.15      | 45.15      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27354    | 0.27354    | 0.27354    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38551    | 0.38551    | 0.38551    |   0.0 |  0.84
Other   |            | 0.06154    |            |       |  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:  805850 ave 805850 max 805850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805850
Ave neighs/atom = 201.463
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 = 313.116243108004, Press = 0.289450117048363
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   -13825.565   -13825.565   -13985.582   -13985.582    309.56399    309.56399    48571.671    48571.671   -172.93233   -172.93233 
   17000   -13822.185   -13822.185   -13985.243   -13985.243    315.44736    315.44736    48572.492    48572.492    92.984518    92.984518 
Loop time of 45.9202 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.882 ns/day, 12.756 hours/ns, 21.777 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.088     | 45.088     | 45.088     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57647    | 0.57647    | 0.57647    |   0.0 |  1.26
Other   |            | 0.1015     |            |       |  0.22

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:  805870 ave 805870 max 805870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805870
Ave neighs/atom = 201.468
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 = 313.178130137168, Press = -1.01732952686957
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   -13822.185   -13822.185   -13985.243   -13985.243    315.44736    315.44736    48572.492    48572.492    92.984518    92.984518 
   18000   -13828.627   -13828.627   -13990.879   -13990.879      313.889      313.889    48543.177    48543.177    -250.9191    -250.9191 
Loop time of 42.4257 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.037 ns/day, 11.785 hours/ns, 23.571 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.896     | 41.896     | 41.896     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11372    | 0.11372    | 0.11372    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3542     | 0.3542     | 0.3542     |   0.0 |  0.83
Other   |            | 0.06136    |            |       |  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:  805362 ave 805362 max 805362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805362
Ave neighs/atom = 201.34
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 = 313.202379995617, Press = -1.22457460624019
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   -13828.627   -13828.627   -13990.879   -13990.879      313.889      313.889    48543.177    48543.177    -250.9191    -250.9191 
   19000   -13824.708   -13824.708   -13981.993   -13981.993    304.27815    304.27815    48630.428    48630.428   -1040.5012   -1040.5012 
Loop time of 41.2592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.094 ns/day, 11.461 hours/ns, 24.237 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.759     | 40.759     | 40.759     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10341    | 0.10341    | 0.10341    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37507    | 0.37507    | 0.37507    |   0.0 |  0.91
Other   |            | 0.0213     |            |       |  0.05

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:  806000 ave 806000 max 806000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806000
Ave neighs/atom = 201.5
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 = 313.010531284588, Press = -3.35914358160576
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   -13824.708   -13824.708   -13981.993   -13981.993    304.27815    304.27815    48630.428    48630.428   -1040.5012   -1040.5012 
   20000   -13826.949   -13826.949   -13987.911   -13987.911    311.39275    311.39275     48567.81     48567.81   -373.00036   -373.00036 
Loop time of 40.3567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.141 ns/day, 11.210 hours/ns, 24.779 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.694     | 39.694     | 39.694     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093255   | 0.093255   | 0.093255   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48783    | 0.48783    | 0.48783    |   0.0 |  1.21
Other   |            | 0.08138    |            |       |  0.20

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:  805214 ave 805214 max 805214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805214
Ave neighs/atom = 201.304
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 = 313.03406196579, Press = -3.9884866108449
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   -13826.949   -13826.949   -13987.911   -13987.911    311.39275    311.39275     48567.81     48567.81   -373.00036   -373.00036 
   21000   -13825.578   -13825.578   -13986.946   -13986.946    312.17595    312.17595    48504.417    48504.417    1507.7502    1507.7502 
Loop time of 37.1449 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.318 hours/ns, 26.922 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.4       | 36.4       | 36.4       |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.57962    | 0.57962    | 0.57962    |   0.0 |  1.56
Other   |            | 0.03131    |            |       |  0.08

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:  805488 ave 805488 max 805488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805488
Ave neighs/atom = 201.372
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 = 313.194474633755, Press = -6.9583881010998
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   -13825.578   -13825.578   -13986.946   -13986.946    312.17595    312.17595    48504.417    48504.417    1507.7502    1507.7502 
   22000   -13827.185   -13827.185   -13987.731   -13987.731    310.58725    310.58725    48534.433    48534.433    625.02336    625.02336 
Loop time of 38.3456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.079 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.824     | 37.824     | 37.824     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12323    | 0.12323    | 0.12323    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34704    | 0.34704    | 0.34704    |   0.0 |  0.91
Other   |            | 0.05147    |            |       |  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:  806396 ave 806396 max 806396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806396
Ave neighs/atom = 201.599
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 = 313.286235365445, Press = -3.73546230571958
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   -13827.185   -13827.185   -13987.731   -13987.731    310.58725    310.58725    48534.433    48534.433    625.02336    625.02336 
   23000    -13825.42    -13825.42   -13986.484   -13986.484    311.58911    311.58911      48542.2      48542.2    539.17995    539.17995 
Loop time of 33.8294 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.397 hours/ns, 29.560 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.314     | 33.314     | 33.314     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096306   | 0.096306   | 0.096306   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36831    | 0.36831    | 0.36831    |   0.0 |  1.09
Other   |            | 0.05126    |            |       |  0.15

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:  805936 ave 805936 max 805936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805936
Ave neighs/atom = 201.484
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48565.4314741991

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0