# 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 4.210718545317654*${_u_distance}
variable latticeconst_converted equal 4.210718545317654*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21071854531765
Lattice spacing in x,y,z = 4.21072 4.21072 4.21072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.1072 42.1072 42.1072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000457048 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 74656.6742285268    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74656.6742285268*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74656.6742285268 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14774.269   -14774.269   -14905.125   -14905.125       253.15       253.15    74656.674    74656.674    1872.1782    1872.1782 
    1000   -14618.701   -14618.701   -14757.705   -14757.705    268.91305    268.91305    77914.942    77914.942    -231.1768    -231.1768 
Loop time of 23.7443 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.639 ns/day, 6.596 hours/ns, 42.115 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.044     | 23.044     | 23.044     |   0.0 | 97.05
Neigh   | 0.19541    | 0.19541    | 0.19541    |   0.0 |  0.82
Comm    | 0.095811   | 0.095811   | 0.095811   |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.36791    | 0.36791    | 0.36791    |   0.0 |  1.55
Other   |            | 0.0414     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  615280 ave 615280 max 615280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615280
Ave neighs/atom = 153.82
Neighbor list builds = 8
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14618.701   -14618.701   -14757.705   -14757.705    268.91305    268.91305    77914.942    77914.942    -231.1768    -231.1768 
    2000   -14635.449   -14635.449    -14763.18    -14763.18    247.10417    247.10417      77698.8      77698.8    95.736793    95.736793 
Loop time of 20.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.829 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.089     | 20.089     | 20.089     |   0.0 | 96.08
Neigh   | 0.29304    | 0.29304    | 0.29304    |   0.0 |  1.40
Comm    | 0.13529    | 0.13529    | 0.13529    |   0.0 |  0.65
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36718    | 0.36718    | 0.36718    |   0.0 |  1.76
Other   |            | 0.02349    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  617916 ave 617916 max 617916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617916
Ave neighs/atom = 154.479
Neighbor list builds = 8
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14635.449   -14635.449    -14763.18    -14763.18    247.10417    247.10417      77698.8      77698.8    95.736793    95.736793 
    3000   -14627.812   -14627.812   -14760.857   -14760.857    257.38338    257.38338    77732.477    77732.477    263.14297    263.14297 
Loop time of 21.7783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.967 ns/day, 6.050 hours/ns, 45.917 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.103     | 21.103     | 21.103     |   0.0 | 96.90
Neigh   | 0.25144    | 0.25144    | 0.25144    |   0.0 |  1.15
Comm    | 0.075526   | 0.075526   | 0.075526   |   0.0 |  0.35
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.22714    | 0.22714    | 0.22714    |   0.0 |  1.04
Other   |            | 0.1209     |            |       |  0.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  617204 ave 617204 max 617204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617204
Ave neighs/atom = 154.301
Neighbor list builds = 9
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14627.812   -14627.812   -14760.857   -14760.857    257.38338    257.38338    77732.477    77732.477    263.14297    263.14297 
    4000   -14632.819   -14632.819   -14763.956   -14763.956    253.69185    253.69185    77611.718    77611.718    511.54828    511.54828 
Loop time of 20.4731 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.220 ns/day, 5.687 hours/ns, 48.845 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.933     | 19.933     | 19.933     |   0.0 | 97.36
Neigh   | 0.19534    | 0.19534    | 0.19534    |   0.0 |  0.95
Comm    | 0.11534    | 0.11534    | 0.11534    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20843    | 0.20843    | 0.20843    |   0.0 |  1.02
Other   |            | 0.02079    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  616840 ave 616840 max 616840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616840
Ave neighs/atom = 154.21
Neighbor list builds = 9
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14632.819   -14632.819   -14763.956   -14763.956    253.69185    253.69185    77611.718    77611.718    511.54828    511.54828 
    5000   -14630.995   -14630.995   -14763.689   -14763.689    256.70551    256.70551    77725.604    77725.604   -15.084981   -15.084981 
Loop time of 18.8973 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.572 ns/day, 5.249 hours/ns, 52.917 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.309     | 18.309     | 18.309     |   0.0 | 96.89
Neigh   | 0.29414    | 0.29414    | 0.29414    |   0.0 |  1.56
Comm    | 0.055597   | 0.055597   | 0.055597   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.19805    | 0.19805    | 0.19805    |   0.0 |  1.05
Other   |            | 0.04057    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  616694 ave 616694 max 616694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616694
Ave neighs/atom = 154.173
Neighbor list builds = 10
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 = 251.625147795141, Press = -146.110333442625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14630.995   -14630.995   -14763.689   -14763.689    256.70551    256.70551    77725.604    77725.604   -15.084981   -15.084981 
    6000     -14628.3     -14628.3   -14758.856   -14758.856    252.56936    252.56936    77749.336    77749.336    268.64862    268.64862 
Loop time of 19.8395 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.355 ns/day, 5.511 hours/ns, 50.404 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.197     | 19.197     | 19.197     |   0.0 | 96.76
Neigh   | 0.25477    | 0.25477    | 0.25477    |   0.0 |  1.28
Comm    | 0.07542    | 0.07542    | 0.07542    |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29193    | 0.29193    | 0.29193    |   0.0 |  1.47
Other   |            | 0.02083    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  616990 ave 616990 max 616990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616990
Ave neighs/atom = 154.248
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.290689627418, Press = 0.357150626111793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -14628.3     -14628.3   -14758.856   -14758.856    252.56936    252.56936    77749.336    77749.336    268.64862    268.64862 
    7000   -14631.094   -14631.094   -14761.609   -14761.609    252.48911    252.48911    77667.184    77667.184     403.8429     403.8429 
Loop time of 25.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.354 ns/day, 7.155 hours/ns, 38.821 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.906     | 24.906     | 24.906     |   0.0 | 96.69
Neigh   | 0.30398    | 0.30398    | 0.30398    |   0.0 |  1.18
Comm    | 0.096454   | 0.096454   | 0.096454   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43157    | 0.43157    | 0.43157    |   0.0 |  1.68
Other   |            | 0.02102    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  616582 ave 616582 max 616582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616582
Ave neighs/atom = 154.145
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.290639496383, Press = -4.98648187142565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14631.094   -14631.094   -14761.609   -14761.609    252.48911    252.48911    77667.184    77667.184     403.8429     403.8429 
    8000   -14633.896   -14633.896    -14764.04    -14764.04    251.77334    251.77334    77731.209    77731.209   -151.13039   -151.13039 
Loop time of 29.7333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.906 ns/day, 8.259 hours/ns, 33.632 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.041     | 29.041     | 29.041     |   0.0 | 97.67
Neigh   | 0.28699    | 0.28699    | 0.28699    |   0.0 |  0.97
Comm    | 0.094984   | 0.094984   | 0.094984   |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24994    | 0.24994    | 0.24994    |   0.0 |  0.84
Other   |            | 0.06064    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  616620 ave 616620 max 616620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616620
Ave neighs/atom = 154.155
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.125593040705, Press = -7.34665526287568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14633.896   -14633.896    -14764.04    -14764.04    251.77334    251.77334    77731.209    77731.209   -151.13039   -151.13039 
    9000    -14627.88    -14627.88   -14761.269   -14761.269    258.05135    258.05135    77747.354    77747.354    108.24087    108.24087 
Loop time of 28.7127 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.009 ns/day, 7.976 hours/ns, 34.828 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.839     | 27.839     | 27.839     |   0.0 | 96.96
Neigh   | 0.30773    | 0.30773    | 0.30773    |   0.0 |  1.07
Comm    | 0.11602    | 0.11602    | 0.11602    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40922    | 0.40922    | 0.40922    |   0.0 |  1.43
Other   |            | 0.04118    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  616232 ave 616232 max 616232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616232
Ave neighs/atom = 154.058
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.128997282446, Press = -6.77658103276213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -14627.88    -14627.88   -14761.269   -14761.269    258.05135    258.05135    77747.354    77747.354    108.24087    108.24087 
   10000   -14631.723   -14631.723   -14764.096   -14764.096    256.08364    256.08364    77820.852    77820.852    -486.6931    -486.6931 
Loop time of 30.4052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.842 ns/day, 8.446 hours/ns, 32.889 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.317     | 29.317     | 29.317     |   0.0 | 96.42
Neigh   | 0.33167    | 0.33167    | 0.33167    |   0.0 |  1.09
Comm    | 0.15554    | 0.15554    | 0.15554    |   0.0 |  0.51
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.49943    | 0.49943    | 0.49943    |   0.0 |  1.64
Other   |            | 0.1013     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  616074 ave 616074 max 616074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616074
Ave neighs/atom = 154.018
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.270165923586, Press = -4.90118527446274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14631.723   -14631.723   -14764.096   -14764.096    256.08364    256.08364    77820.852    77820.852    -486.6931    -486.6931 
   11000   -14629.127   -14629.127   -14759.088   -14759.088    251.41887    251.41887    77835.277    77835.277   -246.39409   -246.39409 
Loop time of 31.7204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.724 ns/day, 8.811 hours/ns, 31.525 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    | 30.824     | 30.824     | 30.824     |   0.0 | 97.18
Neigh   | 0.32455    | 0.32455    | 0.32455    |   0.0 |  1.02
Comm    | 0.11512    | 0.11512    | 0.11512    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41579    | 0.41579    | 0.41579    |   0.0 |  1.31
Other   |            | 0.04058    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  615880 ave 615880 max 615880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615880
Ave neighs/atom = 153.97
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.34664653192, Press = -4.16255724413209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14629.127   -14629.127   -14759.088   -14759.088    251.41887    251.41887    77835.277    77835.277   -246.39409   -246.39409 
   12000   -14631.163   -14631.163   -14761.821   -14761.821    252.76689    252.76689    77922.014    77922.014   -807.90716   -807.90716 
Loop time of 28.3496 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.048 ns/day, 7.875 hours/ns, 35.274 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.598     | 27.598     | 27.598     |   0.0 | 97.35
Neigh   | 0.3649     | 0.3649     | 0.3649     |   0.0 |  1.29
Comm    | 0.095915   | 0.095915   | 0.095915   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25018    | 0.25018    | 0.25018    |   0.0 |  0.88
Other   |            | 0.04052    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  617684 ave 617684 max 617684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617684
Ave neighs/atom = 154.421
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.423520759099, Press = -2.17109142070234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14631.163   -14631.163   -14761.821   -14761.821    252.76689    252.76689    77922.014    77922.014   -807.90716   -807.90716 
   13000   -14629.015   -14629.015    -14759.17    -14759.17    251.79389    251.79389     77882.67     77882.67   -368.34643   -368.34643 
Loop time of 27.0971 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.189 ns/day, 7.527 hours/ns, 36.904 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.148     | 26.148     | 26.148     |   0.0 | 96.50
Neigh   | 0.33372    | 0.33372    | 0.33372    |   0.0 |  1.23
Comm    | 0.094897   | 0.094897   | 0.094897   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4794     | 0.4794     | 0.4794     |   0.0 |  1.77
Other   |            | 0.04072    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  616856 ave 616856 max 616856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616856
Ave neighs/atom = 154.214
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.357180600483, Press = -0.302693009297595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14629.015   -14629.015    -14759.17    -14759.17    251.79389    251.79389     77882.67     77882.67   -368.34643   -368.34643 
   14000   -14631.663   -14631.663   -14761.178   -14761.178    250.55463    250.55463    77822.035    77822.035   -313.11087   -313.11087 
Loop time of 27.8865 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.098 ns/day, 7.746 hours/ns, 35.860 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    | 27.11      | 27.11      | 27.11      |   0.0 | 97.21
Neigh   | 0.35127    | 0.35127    | 0.35127    |   0.0 |  1.26
Comm    | 0.11503    | 0.11503    | 0.11503    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28926    | 0.28926    | 0.28926    |   0.0 |  1.04
Other   |            | 0.0212     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  616272 ave 616272 max 616272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616272
Ave neighs/atom = 154.068
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.37811843719, Press = 0.66470618333516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14631.663   -14631.663   -14761.178   -14761.178    250.55463    250.55463    77822.035    77822.035   -313.11087   -313.11087 
   15000   -14634.585   -14634.585   -14762.635   -14762.635    247.72077    247.72077    77806.195    77806.195   -376.76203   -376.76203 
Loop time of 28.0163 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.084 ns/day, 7.782 hours/ns, 35.694 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    | 27.152     | 27.152     | 27.152     |   0.0 | 96.91
Neigh   | 0.3186     | 0.3186     | 0.3186     |   0.0 |  1.14
Comm    | 0.07513    | 0.07513    | 0.07513    |   0.0 |  0.27
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.45037    | 0.45037    | 0.45037    |   0.0 |  1.61
Other   |            | 0.02054    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  617200 ave 617200 max 617200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617200
Ave neighs/atom = 154.3
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.242336308421, Press = 3.23568852991499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14634.585   -14634.585   -14762.635   -14762.635    247.72077    247.72077    77806.195    77806.195   -376.76203   -376.76203 
   16000   -14628.499   -14628.499   -14760.821   -14760.821     255.9864     255.9864    77796.093    77796.093   -73.082921   -73.082921 
Loop time of 25.2022 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.428 ns/day, 7.001 hours/ns, 39.679 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.34      | 24.34      | 24.34      |   0.0 | 96.58
Neigh   | 0.30221    | 0.30221    | 0.30221    |   0.0 |  1.20
Comm    | 0.074999   | 0.074999   | 0.074999   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42406    | 0.42406    | 0.42406    |   0.0 |  1.68
Other   |            | 0.06079    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  617074 ave 617074 max 617074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617074
Ave neighs/atom = 154.268
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.205017777659, Press = 0.581007696987836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14628.499   -14628.499   -14760.821   -14760.821     255.9864     255.9864    77796.093    77796.093   -73.082921   -73.082921 
   17000   -14634.675   -14634.675   -14764.082   -14764.082    250.34647    250.34647    77619.787    77619.787    434.62788    434.62788 
Loop time of 22.4429 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.850 ns/day, 6.234 hours/ns, 44.557 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.827     | 21.827     | 21.827     |   0.0 | 97.26
Neigh   | 0.27025    | 0.27025    | 0.27025    |   0.0 |  1.20
Comm    | 0.05474    | 0.05474    | 0.05474    |   0.0 |  0.24
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.27056    | 0.27056    | 0.27056    |   0.0 |  1.21
Other   |            | 0.02036    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  617702 ave 617702 max 617702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617702
Ave neighs/atom = 154.425
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.131124681108, Press = -0.612656068734225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14634.675   -14634.675   -14764.082   -14764.082    250.34647    250.34647    77619.787    77619.787    434.62788    434.62788 
   18000   -14630.415   -14630.415   -14763.736   -14763.736    257.91842    257.91842    77610.093    77610.093    493.78523    493.78523 
Loop time of 24.4469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.534 ns/day, 6.791 hours/ns, 40.905 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.753     | 23.753     | 23.753     |   0.0 | 97.16
Neigh   | 0.28105    | 0.28105    | 0.28105    |   0.0 |  1.15
Comm    | 0.075306   | 0.075306   | 0.075306   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29663    | 0.29663    | 0.29663    |   0.0 |  1.21
Other   |            | 0.0407     |            |       |  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:  617450 ave 617450 max 617450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617450
Ave neighs/atom = 154.363
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.100085745075, Press = -0.598203505952508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14630.415   -14630.415   -14763.736   -14763.736    257.91842    257.91842    77610.093    77610.093    493.78523    493.78523 
   19000   -14629.995   -14629.995   -14761.544   -14761.544    254.49035    254.49035    77710.115    77710.115    268.15398    268.15398 
Loop time of 24.0506 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.592 ns/day, 6.681 hours/ns, 41.579 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.355     | 23.355     | 23.355     |   0.0 | 97.11
Neigh   | 0.2892     | 0.2892     | 0.2892     |   0.0 |  1.20
Comm    | 0.094753   | 0.094753   | 0.094753   |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25054    | 0.25054    | 0.25054    |   0.0 |  1.04
Other   |            | 0.06061    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  616756 ave 616756 max 616756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616756
Ave neighs/atom = 154.189
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.086409967667, Press = -0.797496679364106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14629.995   -14629.995   -14761.544   -14761.544    254.49035    254.49035    77710.115    77710.115    268.15398    268.15398 
   20000   -14630.515   -14630.515   -14761.589   -14761.589    253.57054    253.57054    77782.243    77782.243   -124.93968   -124.93968 
Loop time of 24.0019 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.600 ns/day, 6.667 hours/ns, 41.663 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.224     | 23.224     | 23.224     |   0.0 | 96.76
Neigh   | 0.32897    | 0.32897    | 0.32897    |   0.0 |  1.37
Comm    | 0.13842    | 0.13842    | 0.13842    |   0.0 |  0.58
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.2698     | 0.2698     | 0.2698     |   0.0 |  1.12
Other   |            | 0.04061    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  616776 ave 616776 max 616776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616776
Ave neighs/atom = 154.194
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.038862605545, Press = -0.691004703186565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14630.515   -14630.515   -14761.589   -14761.589    253.57054    253.57054    77782.243    77782.243   -124.93968   -124.93968 
   21000   -14634.477   -14634.477   -14763.062   -14763.062    248.75634    248.75634    77693.339    77693.339    184.79968    184.79968 
Loop time of 17.8917 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.829 ns/day, 4.970 hours/ns, 55.892 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.315     | 17.315     | 17.315     |   0.0 | 96.78
Neigh   | 0.20878    | 0.20878    | 0.20878    |   0.0 |  1.17
Comm    | 0.095375   | 0.095375   | 0.095375   |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21121    | 0.21121    | 0.21121    |   0.0 |  1.18
Other   |            | 0.06108    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  616222 ave 616222 max 616222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616222
Ave neighs/atom = 154.055
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.990901315127, Press = -2.36243199047687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14634.477   -14634.477   -14763.062   -14763.062    248.75634    248.75634    77693.339    77693.339    184.79968    184.79968 
   22000   -14626.878   -14626.878   -14761.203   -14761.203    259.85944    259.85944    77805.992    77805.992   -164.37583   -164.37583 
Loop time of 19.3982 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.454 ns/day, 5.388 hours/ns, 51.551 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.838     | 18.838     | 18.838     |   0.0 | 97.11
Neigh   | 0.19088    | 0.19088    | 0.19088    |   0.0 |  0.98
Comm    | 0.074954   | 0.074954   | 0.074954   |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27341    | 0.27341    | 0.27341    |   0.0 |  1.41
Other   |            | 0.02092    |            |       |  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:  615844 ave 615844 max 615844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615844
Ave neighs/atom = 153.961
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968029450221, Press = -1.25577001705068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14626.878   -14626.878   -14761.203   -14761.203    259.85944    259.85944    77805.992    77805.992   -164.37583   -164.37583 
   23000   -14633.169   -14633.169   -14765.579   -14765.579    256.15652    256.15652    77730.435    77730.435   -183.05096   -183.05096 
Loop time of 16.6691 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.183 ns/day, 4.630 hours/ns, 59.991 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.217     | 16.217     | 16.217     |   0.0 | 97.29
Neigh   | 0.1464     | 0.1464     | 0.1464     |   0.0 |  0.88
Comm    | 0.054583   | 0.054583   | 0.054583   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21029    | 0.21029    | 0.21029    |   0.0 |  1.26
Other   |            | 0.04064    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  616238 ave 616238 max 616238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 616238
Ave neighs/atom = 154.06
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.92934954016, Press = -2.57930748500172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14633.169   -14633.169   -14765.579   -14765.579    256.15652    256.15652    77730.435    77730.435   -183.05096   -183.05096 
   24000   -14633.033   -14633.033   -14762.113   -14762.113    249.71493    249.71493    77759.308    77759.308   -100.29334   -100.29334 
Loop time of 17.2257 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.016 ns/day, 4.785 hours/ns, 58.053 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.769     | 16.769     | 16.769     |   0.0 | 97.35
Neigh   | 0.17078    | 0.17078    | 0.17078    |   0.0 |  0.99
Comm    | 0.054462   | 0.054462   | 0.054462   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21008    | 0.21008    | 0.21008    |   0.0 |  1.22
Other   |            | 0.02139    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  617698 ave 617698 max 617698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617698
Ave neighs/atom = 154.424
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
77748.7654650133

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0