# 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 = 0.000501871 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -14008.447   -14008.447    -14159.98    -14159.98       293.15       293.15    47240.072    47240.072     3426.221     3426.221 
    1000   -13835.799   -13835.799   -13992.239   -13992.239    302.64362    302.64362    48629.954    48629.954    -2812.919    -2812.919 
Loop time of 24.1867 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.572 ns/day, 6.719 hours/ns, 41.345 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.769     | 23.769     | 23.769     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092825   | 0.092825   | 0.092825   |   0.0 |  0.38
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28449    | 0.28449    | 0.28449    |   0.0 |  1.18
Other   |            | 0.0405     |            |       |  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:  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   -13835.799   -13835.799   -13992.239   -13992.239    302.64362    302.64362    48629.954    48629.954    -2812.919    -2812.919 
    2000   -13853.735   -13853.735   -14001.079   -14001.079    285.04658    285.04658    48468.196    48468.196   -398.96901   -398.96901 
Loop time of 24.3399 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.550 ns/day, 6.761 hours/ns, 41.085 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.984     | 23.984     | 23.984     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1331     | 0.1331     | 0.1331     |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.16155    | 0.16155    | 0.16155    |   0.0 |  0.66
Other   |            | 0.06146    |            |       |  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:  804826 ave 804826 max 804826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804826
Ave neighs/atom = 201.207
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   -13853.735   -13853.735   -14001.079   -14001.079    285.04658    285.04658    48468.196    48468.196   -398.96901   -398.96901 
    3000   -13843.401   -13843.401   -13997.215   -13997.215    297.56477    297.56477    48507.154    48507.154   -462.24793   -462.24793 
Loop time of 22.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.884 ns/day, 6.179 hours/ns, 44.956 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.881     | 21.881     | 21.881     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073144   | 0.073144   | 0.073144   |   0.0 |  0.33
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26734    | 0.26734    | 0.26734    |   0.0 |  1.20
Other   |            | 0.02209    |            |       |  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:  806628 ave 806628 max 806628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806628
Ave neighs/atom = 201.657
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   -13843.401   -13843.401   -13997.215   -13997.215    297.56477    297.56477    48507.154    48507.154   -462.24793   -462.24793 
    4000   -13849.338   -13849.338   -13998.138   -13998.138    287.86273    287.86273    48535.946    48535.946   -1565.9028   -1565.9028 
Loop time of 20.4213 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.231 ns/day, 5.673 hours/ns, 48.968 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.133     | 20.133     | 20.133     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053214   | 0.053214   | 0.053214   |   0.0 |  0.26
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.21306    | 0.21306    | 0.21306    |   0.0 |  1.04
Other   |            | 0.02167    |            |       |  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:  806094 ave 806094 max 806094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806094
Ave neighs/atom = 201.524
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   -13849.338   -13849.338   -13998.138   -13998.138    287.86273    287.86273    48535.946    48535.946   -1565.9028   -1565.9028 
    5000   -13845.082   -13845.082   -13996.766   -13996.766    293.44318    293.44318    48463.335    48463.335    714.32051    714.32051 
Loop time of 27.0364 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.196 ns/day, 7.510 hours/ns, 36.987 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.71      | 26.71      | 26.71      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072789   | 0.072789   | 0.072789   |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.23235    | 0.23235    | 0.23235    |   0.0 |  0.86
Other   |            | 0.02139    |            |       |  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:  805746 ave 805746 max 805746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805746
Ave neighs/atom = 201.436
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 = 294.710596191624, Press = -66.7706301452271
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   -13845.082   -13845.082   -13996.766   -13996.766    293.44318    293.44318    48463.335    48463.335    714.32051    714.32051 
    6000    -13849.37    -13849.37   -13998.787   -13998.787    289.05779    289.05779    48474.214    48474.214   -93.735441   -93.735441 
Loop time of 34.0437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.538 ns/day, 9.457 hours/ns, 29.374 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.621     | 33.621     | 33.621     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092845   | 0.092845   | 0.092845   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28888    | 0.28888    | 0.28888    |   0.0 |  0.85
Other   |            | 0.04134    |            |       |  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:  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 = 292.865332709619, Press = -35.2949082738962
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    -13849.37    -13849.37   -13998.787   -13998.787    289.05779    289.05779    48474.214    48474.214   -93.735441   -93.735441 
    7000   -13844.098   -13844.098   -13994.457   -13994.457     290.8793     290.8793     48481.07     48481.07    535.24784    535.24784 
Loop time of 33.2803 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.596 ns/day, 9.245 hours/ns, 30.048 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.713     | 32.713     | 32.713     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.40
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.39226    | 0.39226    | 0.39226    |   0.0 |  1.18
Other   |            | 0.04174    |            |       |  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:  806416 ave 806416 max 806416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806416
Ave neighs/atom = 201.604
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.179702489523, Press = 7.64962086094919
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   -13844.098   -13844.098   -13994.457   -13994.457     290.8793     290.8793     48481.07     48481.07    535.24784    535.24784 
    8000   -13849.583   -13849.583   -14000.598   -14000.598     292.1485     292.1485    48518.418    48518.418   -1501.5911   -1501.5911 
Loop time of 32.5816 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.652 ns/day, 9.050 hours/ns, 30.692 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.089     | 32.089     | 32.089     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072682   | 0.072682   | 0.072682   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37852    | 0.37852    | 0.37852    |   0.0 |  1.16
Other   |            | 0.04143    |            |       |  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:  806610 ave 806610 max 806610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806610
Ave neighs/atom = 201.653
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.060220149158, Press = -7.7697355182383
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   -13849.583   -13849.583   -14000.598   -14000.598     292.1485     292.1485    48518.418    48518.418   -1501.5911   -1501.5911 
    9000   -13843.756   -13843.756   -13998.196   -13998.196    298.77391    298.77391    48447.697    48447.697    1090.9505    1090.9505 
Loop time of 33.2688 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.597 ns/day, 9.241 hours/ns, 30.058 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.707     | 32.707     | 32.707     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15312    | 0.15312    | 0.15312    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36731    | 0.36731    | 0.36731    |   0.0 |  1.10
Other   |            | 0.04168    |            |       |  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:  805854 ave 805854 max 805854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805854
Ave neighs/atom = 201.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.383487578517, Press = -1.10052720734886
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   -13843.756   -13843.756   -13998.196   -13998.196    298.77391    298.77391    48447.697    48447.697    1090.9505    1090.9505 
   10000   -13843.892   -13843.892    -13996.06    -13996.06    294.37911    294.37911    48490.039    48490.039    126.61698    126.61698 
Loop time of 31.8186 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.838 hours/ns, 31.428 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    | 31.278     | 31.278     | 31.278     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1126     | 0.1126     | 0.1126     |   0.0 |  0.35
Output  | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 |   0.0 |  0.00
Modify  | 0.40637    | 0.40637    | 0.40637    |   0.0 |  1.28
Other   |            | 0.02146    |            |       |  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:  806964 ave 806964 max 806964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806964
Ave neighs/atom = 201.741
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.259737999234, Press = 2.81080786427187
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   -13843.892   -13843.892    -13996.06    -13996.06    294.37911    294.37911    48490.039    48490.039    126.61698    126.61698 
   11000   -13852.527   -13852.527   -14003.003   -14003.003    291.10649    291.10649    48521.347    48521.347   -2015.8602   -2015.8602 
Loop time of 32.0127 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.699 ns/day, 8.892 hours/ns, 31.238 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    | 31.4       | 31.4       | 31.4       |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11268    | 0.11268    | 0.11268    |   0.0 |  0.35
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41857    | 0.41857    | 0.41857    |   0.0 |  1.31
Other   |            | 0.08158    |            |       |  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:  806016 ave 806016 max 806016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806016
Ave neighs/atom = 201.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.156335905957, Press = 1.99595367171748
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   -13852.527   -13852.527   -14003.003   -14003.003    291.10649    291.10649    48521.347    48521.347   -2015.8602   -2015.8602 
   12000   -13844.309   -13844.309   -13998.862   -13998.862    298.99335    298.99335    48579.815    48579.815   -2564.3291   -2564.3291 
Loop time of 32.3822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.668 ns/day, 8.995 hours/ns, 30.881 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    | 31.85      | 31.85      | 31.85      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16197    | 0.16197    | 0.16197    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28842    | 0.28842    | 0.28842    |   0.0 |  0.89
Other   |            | 0.08147    |            |       |  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:  805542 ave 805542 max 805542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805542
Ave neighs/atom = 201.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.018450307937, Press = -9.93312082681541
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   -13844.309   -13844.309   -13998.862   -13998.862    298.99335    298.99335    48579.815    48579.815   -2564.3291   -2564.3291 
   13000   -13849.067   -13849.067   -14000.433   -14000.433    292.82716    292.82716    48454.487    48454.487    240.95097    240.95097 
Loop time of 32.0937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.692 ns/day, 8.915 hours/ns, 31.159 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    | 31.61      | 31.61      | 31.61      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11275    | 0.11275    | 0.11275    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32873    | 0.32873    | 0.32873    |   0.0 |  1.02
Other   |            | 0.04259    |            |       |  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:  805426 ave 805426 max 805426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805426
Ave neighs/atom = 201.357
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.845071107382, Press = -1.71552187459056
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   -13849.067   -13849.067   -14000.433   -14000.433    292.82716    292.82716    48454.487    48454.487    240.95097    240.95097 
   14000   -13848.683   -13848.683   -13998.531   -13998.531    289.89136    289.89136    48419.909    48419.909    1770.0536    1770.0536 
Loop time of 32.4348 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.664 ns/day, 9.010 hours/ns, 30.831 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    | 31.962     | 31.962     | 31.962     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10315    | 0.10315    | 0.10315    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32817    | 0.32817    | 0.32817    |   0.0 |  1.01
Other   |            | 0.04145    |            |       |  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:  806382 ave 806382 max 806382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806382
Ave neighs/atom = 201.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.708150718606, Press = -0.709706447309002
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   -13848.683   -13848.683   -13998.531   -13998.531    289.89136    289.89136    48419.909    48419.909    1770.0536    1770.0536 
   15000   -13843.145   -13843.145   -13996.473   -13996.473    296.62448    296.62448    48510.604    48510.604   -353.65648   -353.65648 
Loop time of 39.0295 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.842 hours/ns, 25.622 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.446     | 38.446     | 38.446     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09286    | 0.09286    | 0.09286    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4489     | 0.4489     | 0.4489     |   0.0 |  1.15
Other   |            | 0.04164    |            |       |  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:  807082 ave 807082 max 807082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807082
Ave neighs/atom = 201.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.934426580857, Press = 1.64565385247403
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   -13843.145   -13843.145   -13996.473   -13996.473    296.62448    296.62448    48510.604    48510.604   -353.65648   -353.65648 
   16000   -13848.622   -13848.622   -13998.166   -13998.166    289.30351    289.30351    48499.625    48499.625   -370.45935   -370.45935 
Loop time of 36.3893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.108 hours/ns, 27.481 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.953     | 35.953     | 35.953     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094033   | 0.094033   | 0.094033   |   0.0 |  0.26
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32034    | 0.32034    | 0.32034    |   0.0 |  0.88
Other   |            | 0.02146    |            |       |  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:  806176 ave 806176 max 806176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806176
Ave neighs/atom = 201.544
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.030908595767, Press = 0.253993116349478
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   -13848.622   -13848.622   -13998.166   -13998.166    289.30351    289.30351    48499.625    48499.625   -370.45935   -370.45935 
   17000   -13843.041   -13843.041   -13994.099   -13994.099    292.23189    292.23189    48449.717    48449.717    1477.9379    1477.9379 
Loop time of 45.377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.605 hours/ns, 22.038 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.608     | 44.608     | 44.608     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21354    | 0.21354    | 0.21354    |   0.0 |  0.47
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.51373    | 0.51373    | 0.51373    |   0.0 |  1.13
Other   |            | 0.04137    |            |       |  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:  806188 ave 806188 max 806188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806188
Ave neighs/atom = 201.547
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.082154365801, Press = -1.03628183512569
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   -13843.041   -13843.041   -13994.099   -13994.099    292.23189    292.23189    48449.717    48449.717    1477.9379    1477.9379 
   18000   -13846.504   -13846.504   -13999.707   -13999.707    296.38122    296.38122    48376.773    48376.773    2443.7049    2443.7049 
Loop time of 44.3198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.311 hours/ns, 22.563 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.592     | 43.592     | 43.592     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11281    | 0.11281    | 0.11281    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.59409    | 0.59409    | 0.59409    |   0.0 |  1.34
Other   |            | 0.02134    |            |       |  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:  806614 ave 806614 max 806614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806614
Ave neighs/atom = 201.654
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.077211894754, Press = -1.85328841969129
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   -13846.504   -13846.504   -13999.707   -13999.707    296.38122    296.38122    48376.773    48376.773    2443.7049    2443.7049 
   19000    -13843.95    -13843.95   -13994.384   -13994.384    291.02471    291.02471    48456.501    48456.501    1076.3481    1076.3481 
Loop time of 41.512 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.081 ns/day, 11.531 hours/ns, 24.089 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.752     | 40.752     | 40.752     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13332    | 0.13332    | 0.13332    |   0.0 |  0.32
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.55506    | 0.55506    | 0.55506    |   0.0 |  1.34
Other   |            | 0.07161    |            |       |  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:  807288 ave 807288 max 807288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 807288
Ave neighs/atom = 201.822
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.112912162612, Press = 2.36416652857069
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    -13843.95    -13843.95   -13994.384   -13994.384    291.02471    291.02471    48456.501    48456.501    1076.3481    1076.3481 
   20000   -13846.477   -13846.477   -13997.827   -13997.827    292.79715    292.79715    48483.933    48483.933    231.30092    231.30092 
Loop time of 39.4453 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.957 hours/ns, 25.352 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.827     | 38.827     | 38.827     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093419   | 0.093419   | 0.093419   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46341    | 0.46341    | 0.46341    |   0.0 |  1.17
Other   |            | 0.06146    |            |       |  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:  806258 ave 806258 max 806258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806258
Ave neighs/atom = 201.565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.247403919505, Press = 1.11526109812857
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   -13846.477   -13846.477   -13997.827   -13997.827    292.79715    292.79715    48483.933    48483.933    231.30092    231.30092 
   21000   -13852.388   -13852.388   -14002.604   -14002.604     290.6025     290.6025    48496.167    48496.167   -1173.0972   -1173.0972 
Loop time of 40.5728 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.130 ns/day, 11.270 hours/ns, 24.647 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.781     | 39.781     | 39.781     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16339    | 0.16339    | 0.16339    |   0.0 |  0.40
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.56625    | 0.56625    | 0.56625    |   0.0 |  1.40
Other   |            | 0.06167    |            |       |  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:  806394 ave 806394 max 806394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806394
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 = 293.175443130462, Press = -3.14315469843187
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   -13852.388   -13852.388   -14002.604   -14002.604     290.6025     290.6025    48496.167    48496.167   -1173.0972   -1173.0972 
   22000   -13845.257   -13845.257   -13999.902   -13999.902    299.17213    299.17213    48492.531    48492.531   -608.45614   -608.45614 
Loop time of 40.1574 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.155 hours/ns, 24.902 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.419     | 39.419     | 39.419     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15406    | 0.15406    | 0.15406    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52187    | 0.52187    | 0.52187    |   0.0 |  1.30
Other   |            | 0.06195    |            |       |  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:  805968 ave 805968 max 805968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805968
Ave neighs/atom = 201.492
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.109571381634, Press = -0.587845310641951
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   -13845.257   -13845.257   -13999.902   -13999.902    299.17213    299.17213    48492.531    48492.531   -608.45614   -608.45614 
   23000   -13853.197   -13853.197   -14002.211   -14002.211    288.27827    288.27827    48443.599    48443.599    89.533169    89.533169 
Loop time of 36.6227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.359 ns/day, 10.173 hours/ns, 27.305 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.133     | 36.133     | 36.133     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16333    | 0.16333    | 0.16333    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28512    | 0.28512    | 0.28512    |   0.0 |  0.78
Other   |            | 0.04149    |            |       |  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:  806088 ave 806088 max 806088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806088
Ave neighs/atom = 201.522
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.041115745752, Press = 0.800065932963388
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   -13853.197   -13853.197   -14002.211   -14002.211    288.27827    288.27827    48443.599    48443.599    89.533169    89.533169 
   24000   -13845.406   -13845.406   -13996.046   -13996.046    291.42374    291.42374    48540.121    48540.121   -1160.6989   -1160.6989 
Loop time of 32.8443 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    | 32.428     | 32.428     | 32.428     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11351    | 0.11351    | 0.11351    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28087    | 0.28087    | 0.28087    |   0.0 |  0.86
Other   |            | 0.02143    |            |       |  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:  806590 ave 806590 max 806590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 806590
Ave neighs/atom = 201.648
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.963718832055, Press = -2.26346558095635
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   -13845.406   -13845.406   -13996.046   -13996.046    291.42374    291.42374    48540.121    48540.121   -1160.6989   -1160.6989 
   25000   -13849.821   -13849.821   -14000.035   -14000.035    290.59859    290.59859    48440.126    48440.126    652.04294    652.04294 
Loop time of 32.2591 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.678 ns/day, 8.961 hours/ns, 30.999 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    | 31.86      | 31.86      | 31.86      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092927   | 0.092927   | 0.092927   |   0.0 |  0.29
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.28465    | 0.28465    | 0.28465    |   0.0 |  0.88
Other   |            | 0.02143    |            |       |  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:  805934 ave 805934 max 805934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805934
Ave neighs/atom = 201.483
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48480.0699962469

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0