# 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 4.040926471352577*${_u_distance}
variable latticeconst_converted equal 4.040926471352577*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04092647135258
Lattice spacing in x,y,z = 4.04093 4.04093 4.04093
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4093 40.4093 40.4093)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000334978 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_MendelevFangYe_2015_AlSm__MO_338600200739_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 65984.6388884719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*1*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65984.6388884719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65984.6388884719 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15448.386   -15448.386   -15620.595   -15620.595       333.15       333.15    65984.639    65984.639    2787.6042    2787.6042 
    1000   -15264.228   -15264.228   -15448.236   -15448.236    355.97778    355.97778    67412.364    67412.364     394.2881     394.2881 
Loop time of 72.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.093 hours/ns, 13.824 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.597     | 71.597     | 71.597     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13256    | 0.13256    | 0.13256    |   0.0 |  0.18
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.5049     | 0.5049     | 0.5049     |   0.0 |  0.70
Other   |            | 0.1014     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15264.228   -15264.228   -15448.236   -15448.236    355.97778    355.97778    67412.364    67412.364     394.2881     394.2881 
    2000   -15278.043   -15278.043   -15449.442   -15449.442    331.58383    331.58383    67444.946    67444.946   -387.18879   -387.18879 
Loop time of 81.5313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.060 ns/day, 22.648 hours/ns, 12.265 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.687     | 80.687     | 80.687     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11295    | 0.11295    | 0.11295    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.66983    | 0.66983    | 0.66983    |   0.0 |  0.82
Other   |            | 0.06134    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8278 ave 8278 max 8278 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:  952894 ave 952894 max 952894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952894
Ave neighs/atom = 238.224
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15278.043   -15278.043   -15449.442   -15449.442    331.58383    331.58383    67444.946    67444.946   -387.18879   -387.18879 
    3000   -15274.686   -15274.686    -15447.03    -15447.03    333.40982    333.40982    67458.854    67458.854   -346.10797   -346.10797 
Loop time of 85.3184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.700 hours/ns, 11.721 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.455     | 84.455     | 84.455     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17395    | 0.17395    | 0.17395    |   0.0 |  0.20
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.59748    | 0.59748    | 0.59748    |   0.0 |  0.70
Other   |            | 0.09205    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8325 ave 8325 max 8325 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:  952130 ave 952130 max 952130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952130
Ave neighs/atom = 238.032
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15274.686   -15274.686    -15447.03    -15447.03    333.40982    333.40982    67458.854    67458.854   -346.10797   -346.10797 
    4000   -15275.459   -15275.459   -15447.839   -15447.839    333.48077    333.48077    67450.667    67450.667   -258.32913   -258.32913 
Loop time of 87.4373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.988 ns/day, 24.288 hours/ns, 11.437 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.535     | 86.535     | 86.535     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1936     | 0.1936     | 0.1936     |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.63696    | 0.63696    | 0.63696    |   0.0 |  0.73
Other   |            | 0.07174    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8316 ave 8316 max 8316 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:  952182 ave 952182 max 952182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952182
Ave neighs/atom = 238.046
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15275.459   -15275.459   -15447.839   -15447.839    333.48077    333.48077    67450.667    67450.667   -258.32913   -258.32913 
    5000   -15275.972   -15275.972   -15448.789   -15448.789    334.32576    334.32576    67398.621    67398.621     367.7239     367.7239 
Loop time of 86.9402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.150 hours/ns, 11.502 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.075     | 86.075     | 86.075     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2446     | 0.2446     | 0.2446     |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56892    | 0.56892    | 0.56892    |   0.0 |  0.65
Other   |            | 0.05193    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8343 ave 8343 max 8343 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:  952366 ave 952366 max 952366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952366
Ave neighs/atom = 238.091
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 = 334.696653208106, Press = -49.8245879078024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15275.972   -15275.972   -15448.789   -15448.789    334.32576    334.32576    67398.621    67398.621     367.7239     367.7239 
    6000   -15273.326   -15273.326   -15445.151   -15445.151    332.40683    332.40683    67473.823    67473.823   -353.65764   -353.65764 
Loop time of 82.1511 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.052 ns/day, 22.820 hours/ns, 12.173 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.204     | 81.204     | 81.204     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22419    | 0.22419    | 0.22419    |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.67143    | 0.67143    | 0.67143    |   0.0 |  0.82
Other   |            | 0.05168    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8317 ave 8317 max 8317 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:  953242 ave 953242 max 953242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953242
Ave neighs/atom = 238.31
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 = 332.618847689398, Press = -17.2065032927908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15273.326   -15273.326   -15445.151   -15445.151    332.40683    332.40683    67473.823    67473.823   -353.65764   -353.65764 
    7000   -15276.797   -15276.797     -15448.9     -15448.9     332.9445     332.9445    67541.335    67541.335   -1530.5473   -1530.5473 
Loop time of 75.8845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.079 hours/ns, 13.178 timesteps/s
32.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.187     | 75.187     | 75.187     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12419    | 0.12419    | 0.12419    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5119     | 0.5119     | 0.5119     |   0.0 |  0.67
Other   |            | 0.06174    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8307 ave 8307 max 8307 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:  952216 ave 952216 max 952216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952216
Ave neighs/atom = 238.054
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 = 333.19212503266, Press = -4.02728369667267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15276.797   -15276.797     -15448.9     -15448.9     332.9445     332.9445    67541.335    67541.335   -1530.5473   -1530.5473 
    8000   -15272.702   -15272.702   -15445.329   -15445.329    333.95793    333.95793    67472.569    67472.569   -372.35617   -372.35617 
Loop time of 77.2127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.119 ns/day, 21.448 hours/ns, 12.951 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.46      | 76.46      | 76.46      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16374    | 0.16374    | 0.16374    |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50693    | 0.50693    | 0.50693    |   0.0 |  0.66
Other   |            | 0.08199    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8293 ave 8293 max 8293 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:  951078 ave 951078 max 951078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 951078
Ave neighs/atom = 237.769
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.043994943193, Press = 17.2091770841939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15272.702   -15272.702   -15445.329   -15445.329    333.95793    333.95793    67472.569    67472.569   -372.35617   -372.35617 
    9000   -15271.309   -15271.309   -15444.045   -15444.045    334.16967    334.16967    67361.665    67361.665    1240.4126    1240.4126 
Loop time of 75.1933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.149 ns/day, 20.887 hours/ns, 13.299 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.426     | 74.426     | 74.426     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17349    | 0.17349    | 0.17349    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49199    | 0.49199    | 0.49199    |   0.0 |  0.65
Other   |            | 0.1016     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8267 ave 8267 max 8267 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:  951984 ave 951984 max 951984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 951984
Ave neighs/atom = 237.996
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 = 333.101097100621, Press = 4.18860807570349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15271.309   -15271.309   -15444.045   -15444.045    334.16967    334.16967    67361.665    67361.665    1240.4126    1240.4126 
   10000   -15277.021   -15277.021   -15449.649   -15449.649    333.96141    333.96141    67392.603    67392.603    243.21532    243.21532 
Loop time of 75.0797 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.855 hours/ns, 13.319 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.47      | 74.47      | 74.47      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17417    | 0.17417    | 0.17417    |   0.0 |  0.23
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.40425    | 0.40425    | 0.40425    |   0.0 |  0.54
Other   |            | 0.03164    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8328 ave 8328 max 8328 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:  953444 ave 953444 max 953444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953444
Ave neighs/atom = 238.361
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 = 333.212800750232, Press = -2.13123769344522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15277.021   -15277.021   -15449.649   -15449.649    333.96141    333.96141    67392.603    67392.603    243.21532    243.21532 
   11000   -15272.475   -15272.475   -15446.071   -15446.071    335.83397    335.83397    67485.017    67485.017   -534.14028   -534.14028 
Loop time of 77.4453 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.513 hours/ns, 12.912 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.656     | 76.656     | 76.656     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19444    | 0.19444    | 0.19444    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54252    | 0.54252    | 0.54252    |   0.0 |  0.70
Other   |            | 0.05196    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8297 ave 8297 max 8297 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:  952970 ave 952970 max 952970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952970
Ave neighs/atom = 238.243
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 = 332.871794703164, Press = -1.73234062747654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15272.475   -15272.475   -15446.071   -15446.071    335.83397    335.83397    67485.017    67485.017   -534.14028   -534.14028 
   12000   -15276.663   -15276.663   -15449.558   -15449.558    334.47606    334.47606    67511.192    67511.192   -1237.7646   -1237.7646 
Loop time of 75.8278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.063 hours/ns, 13.188 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.013     | 75.013     | 75.013     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21407    | 0.21407    | 0.21407    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56862    | 0.56862    | 0.56862    |   0.0 |  0.75
Other   |            | 0.03181    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8270 ave 8270 max 8270 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:  952276 ave 952276 max 952276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952276
Ave neighs/atom = 238.069
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 = 332.847129452709, Press = 1.76948514663207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15276.663   -15276.663   -15449.558   -15449.558    334.47606    334.47606    67511.192    67511.192   -1237.7646   -1237.7646 
   13000   -15276.449   -15276.449   -15447.881   -15447.881    331.64605    331.64605     67417.21     67417.21    69.393445    69.393445 
Loop time of 72.5218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.145 hours/ns, 13.789 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.771     | 71.771     | 71.771     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16587    | 0.16587    | 0.16587    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50341    | 0.50341    | 0.50341    |   0.0 |  0.69
Other   |            | 0.08176    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8338 ave 8338 max 8338 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:  951282 ave 951282 max 951282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 951282
Ave neighs/atom = 237.821
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 = 332.981024584758, Press = 3.65101490910949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15276.449   -15276.449   -15447.881   -15447.881    331.64605    331.64605     67417.21     67417.21    69.393445    69.393445 
   14000   -15271.184   -15271.184   -15448.037   -15448.037    342.13379    342.13379     67373.27     67373.27    767.49036    767.49036 
Loop time of 62.0639 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.240 hours/ns, 16.112 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.395     | 61.395     | 61.395     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1324     | 0.1324     | 0.1324     |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47421    | 0.47421    | 0.47421    |   0.0 |  0.76
Other   |            | 0.06187    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8304 ave 8304 max 8304 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:  952662 ave 952662 max 952662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952662
Ave neighs/atom = 238.166
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 = 332.981099145623, Press = 2.50693891499069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15271.184   -15271.184   -15448.037   -15448.037    342.13379    342.13379     67373.27     67373.27    767.49036    767.49036 
   15000   -15279.999   -15279.999   -15448.182   -15448.182    325.36137    325.36137    67321.988    67321.988    1227.8679    1227.8679 
Loop time of 62.8169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.375 ns/day, 17.449 hours/ns, 15.919 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.171     | 62.171     | 62.171     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14959    | 0.14959    | 0.14959    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43861    | 0.43861    | 0.43861    |   0.0 |  0.70
Other   |            | 0.05743    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8352 ave 8352 max 8352 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:  953492 ave 953492 max 953492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953492
Ave neighs/atom = 238.373
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 = 332.839042025189, Press = -3.48748054081245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15279.999   -15279.999   -15448.182   -15448.182    325.36137    325.36137    67321.988    67321.988    1227.8679    1227.8679 
   16000   -15272.141   -15272.141   -15446.892   -15446.892    338.06677    338.06677    67453.027    67453.027   -160.59569   -160.59569 
Loop time of 56.2401 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.536 ns/day, 15.622 hours/ns, 17.781 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.602     | 55.602     | 55.602     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12223    | 0.12223    | 0.12223    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45392    | 0.45392    | 0.45392    |   0.0 |  0.81
Other   |            | 0.06152    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8302 ave 8302 max 8302 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:  954318 ave 954318 max 954318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 954318
Ave neighs/atom = 238.579
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 = 332.754152929915, Press = -2.34285528134842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15272.141   -15272.141   -15446.892   -15446.892    338.06677    338.06677    67453.027    67453.027   -160.59569   -160.59569 
   17000   -15278.302   -15278.302   -15450.546   -15450.546    333.21724    333.21724    67434.806    67434.806   -330.79206   -330.79206 
Loop time of 53.8862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.603 ns/day, 14.968 hours/ns, 18.558 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.293     | 53.293     | 53.293     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093757   | 0.093757   | 0.093757   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43717    | 0.43717    | 0.43717    |   0.0 |  0.81
Other   |            | 0.06181    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8321 ave 8321 max 8321 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:  952156 ave 952156 max 952156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952156
Ave neighs/atom = 238.039
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 = 332.721556331664, Press = -1.2086356138277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15278.302   -15278.302   -15450.546   -15450.546    333.21724    333.21724    67434.806    67434.806   -330.79206   -330.79206 
   18000   -15273.352   -15273.352   -15444.634   -15444.634    331.35717    331.35717    67440.206    67440.206    164.40891    164.40891 
Loop time of 53.2204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.623 ns/day, 14.783 hours/ns, 18.790 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.702     | 52.702     | 52.702     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17376    | 0.17376    | 0.17376    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29275    | 0.29275    | 0.29275    |   0.0 |  0.55
Other   |            | 0.05159    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8295 ave 8295 max 8295 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:  952512 ave 952512 max 952512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952512
Ave neighs/atom = 238.128
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 = 332.756285954313, Press = 0.109060191367981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15273.352   -15273.352   -15444.634   -15444.634    331.35717    331.35717    67440.206    67440.206    164.40891    164.40891 
   19000    -15272.31    -15272.31   -15445.415   -15445.415    334.88431    334.88431    67387.978    67387.978    777.53975    777.53975 
Loop time of 51.3107 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.253 hours/ns, 19.489 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.904     | 50.904     | 50.904     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093699   | 0.093699   | 0.093699   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27128    | 0.27128    | 0.27128    |   0.0 |  0.53
Other   |            | 0.04153    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8303 ave 8303 max 8303 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:  952472 ave 952472 max 952472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952472
Ave neighs/atom = 238.118
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 = 332.739452582615, Press = 2.60376196893218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -15272.31    -15272.31   -15445.415   -15445.415    334.88431    334.88431    67387.978    67387.978    777.53975    777.53975 
   20000   -15278.354   -15278.354   -15447.438   -15447.438    327.10513    327.10513    67270.463    67270.463    2027.8866    2027.8866 
Loop time of 53.7072 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.609 ns/day, 14.919 hours/ns, 18.619 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.138     | 53.138     | 53.138     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10066    | 0.10066    | 0.10066    |   0.0 |  0.19
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.44738    | 0.44738    | 0.44738    |   0.0 |  0.83
Other   |            | 0.02163    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8319 ave 8319 max 8319 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:  953104 ave 953104 max 953104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953104
Ave neighs/atom = 238.276
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 = 332.709666768256, Press = -0.379052018346213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15278.354   -15278.354   -15447.438   -15447.438    327.10513    327.10513    67270.463    67270.463    2027.8866    2027.8866 
   21000   -15275.068   -15275.068   -15445.251   -15445.251    329.23068    329.23068    67441.915    67441.915    97.542638    97.542638 
Loop time of 55.1365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.567 ns/day, 15.316 hours/ns, 18.137 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.751     | 54.751     | 54.751     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073796   | 0.073796   | 0.073796   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29003    | 0.29003    | 0.29003    |   0.0 |  0.53
Other   |            | 0.02131    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8337 ave 8337 max 8337 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:  954844 ave 954844 max 954844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 954844
Ave neighs/atom = 238.711
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.699642076794, Press = -1.71161853532738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15275.068   -15275.068   -15445.251   -15445.251    329.23068    329.23068    67441.915    67441.915    97.542638    97.542638 
   22000    -15266.59    -15266.59   -15440.811   -15440.811    337.04266    337.04266    67526.746    67526.746     -588.974     -588.974 
Loop time of 57.1182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.513 ns/day, 15.866 hours/ns, 17.508 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.596     | 56.596     | 56.596     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073591   | 0.073591   | 0.073591   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40704    | 0.40704    | 0.40704    |   0.0 |  0.71
Other   |            | 0.04171    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8313 ave 8313 max 8313 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:  952710 ave 952710 max 952710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952710
Ave neighs/atom = 238.178
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 = 332.881768077792, Press = -0.711978098432794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -15266.59    -15266.59   -15440.811   -15440.811    337.04266    337.04266    67526.746    67526.746     -588.974     -588.974 
   23000   -15276.494   -15276.494   -15451.753   -15451.753    339.04941    339.04941    67466.966    67466.966   -844.43414   -844.43414 
Loop time of 55.0997 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.568 ns/day, 15.305 hours/ns, 18.149 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.367     | 54.367     | 54.367     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13392    | 0.13392    | 0.13392    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52232    | 0.52232    | 0.52232    |   0.0 |  0.95
Other   |            | 0.07684    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8326 ave 8326 max 8326 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:  951154 ave 951154 max 951154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 951154
Ave neighs/atom = 237.788
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 = 332.932324899842, Press = 1.4429145183696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15276.494   -15276.494   -15451.753   -15451.753    339.04941    339.04941    67466.966    67466.966   -844.43414   -844.43414 
   24000   -15273.501   -15273.501   -15445.257   -15445.257    332.27233    332.27233    67389.941    67389.941    756.58598    756.58598 
Loop time of 56.1568 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.539 ns/day, 15.599 hours/ns, 17.807 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.611     | 55.611     | 55.611     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11379    | 0.11379    | 0.11379    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39052    | 0.39052    | 0.39052    |   0.0 |  0.70
Other   |            | 0.04155    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8320 ave 8320 max 8320 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:  951966 ave 951966 max 951966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 951966
Ave neighs/atom = 237.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.98488097803, Press = 1.27534495083438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15273.501   -15273.501   -15445.257   -15445.257    332.27233    332.27233    67389.941    67389.941    756.58598    756.58598 
   25000   -15269.792   -15269.792   -15445.459   -15445.459    339.84122    339.84122    67423.166    67423.166    327.88744    327.88744 
Loop time of 56.2493 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.536 ns/day, 15.625 hours/ns, 17.778 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.586     | 55.586     | 55.586     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13384    | 0.13384    | 0.13384    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48826    | 0.48826    | 0.48826    |   0.0 |  0.87
Other   |            | 0.04162    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8326 ave 8326 max 8326 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:  953334 ave 953334 max 953334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953334
Ave neighs/atom = 238.333
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 = 333.032318887, Press = 0.491844981005486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15269.792   -15269.792   -15445.459   -15445.459    339.84122    339.84122    67423.166    67423.166    327.88744    327.88744 
   26000   -15274.956   -15274.956   -15444.955   -15444.955    328.87451    328.87451    67394.215    67394.215    730.51037    730.51037 
Loop time of 57.6162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.500 ns/day, 16.004 hours/ns, 17.356 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.969     | 56.969     | 56.969     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13455    | 0.13455    | 0.13455    |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47137    | 0.47137    | 0.47137    |   0.0 |  0.82
Other   |            | 0.04151    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8321 ave 8321 max 8321 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:  952668 ave 952668 max 952668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952668
Ave neighs/atom = 238.167
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 = 333.151630679173, Press = -0.548883594178262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15274.956   -15274.956   -15444.955   -15444.955    328.87451    328.87451    67394.215    67394.215    730.51037    730.51037 
   27000   -15277.228   -15277.228   -15445.064   -15445.064    324.68998    324.68998    67417.629    67417.629    293.97603    293.97603 
Loop time of 63.1555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.543 hours/ns, 15.834 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.596     | 62.596     | 62.596     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12483    | 0.12483    | 0.12483    |   0.0 |  0.20
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.39257    | 0.39257    | 0.39257    |   0.0 |  0.62
Other   |            | 0.04178    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8320 ave 8320 max 8320 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:  953074 ave 953074 max 953074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 953074
Ave neighs/atom = 238.268
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 = 333.133027345784, Press = -0.861069731653072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15277.228   -15277.228   -15445.064   -15445.064    324.68998    324.68998    67417.629    67417.629    293.97603    293.97603 
   28000   -15274.806   -15274.806   -15447.055   -15447.055    333.22746    333.22746    67588.642    67588.642   -1931.6511   -1931.6511 
Loop time of 61.4403 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.406 ns/day, 17.067 hours/ns, 16.276 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.744     | 60.744     | 60.744     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15495    | 0.15495    | 0.15495    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47966    | 0.47966    | 0.47966    |   0.0 |  0.78
Other   |            | 0.06186    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8338 ave 8338 max 8338 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:  952744 ave 952744 max 952744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952744
Ave neighs/atom = 238.186
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 = 333.119793399187, Press = 0.294522101505562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15274.806   -15274.806   -15447.055   -15447.055    333.22746    333.22746    67588.642    67588.642   -1931.6511   -1931.6511 
   29000   -15276.703   -15276.703   -15449.463   -15449.463    334.21568    334.21568    67426.677    67426.677   -177.62502   -177.62502 
Loop time of 60.4174 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.783 hours/ns, 16.552 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.859     | 59.859     | 59.859     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16421    | 0.16421    | 0.16421    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35259    | 0.35259    | 0.35259    |   0.0 |  0.58
Other   |            | 0.04184    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8273 ave 8273 max 8273 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:  950306 ave 950306 max 950306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 950306
Ave neighs/atom = 237.577
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 = 333.049891446805, Press = 2.00512419088634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15276.703   -15276.703   -15449.463   -15449.463    334.21568    334.21568    67426.677    67426.677   -177.62502   -177.62502 
   30000   -15271.745   -15271.745    -15445.84    -15445.84    336.79876    336.79876    67377.862    67377.862    936.72154    936.72154 
Loop time of 59.6357 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.449 ns/day, 16.565 hours/ns, 16.768 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.102     | 59.102     | 59.102     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11454    | 0.11454    | 0.11454    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39702    | 0.39702    | 0.39702    |   0.0 |  0.67
Other   |            | 0.02198    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8309 ave 8309 max 8309 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:  952524 ave 952524 max 952524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 952524
Ave neighs/atom = 238.131
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67432.7712599176

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0